D-I-TASSER P41594-D5

D-I-TASSER results for P41594-D5

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>P41594 (334 residues)
VRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIEC
FTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPF
PKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPA
PARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANI
SELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAG
AQAAGDAARESPAAGPEAAAAKPDLEELVALTPP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| VRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPP
Prediction	CCCCCCCCCSSSSSSCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCC
Confidence	9764444534787515786655654431256666424787776321245667765455677777777777655666779851021015767778864101356632678877654325678888888777677777888888878777778878888888988742224677665678888888899998866667888878877777667777888889986545577787767789984222366688999999888789888887777898655677888888877787644556677778886545778775444456881121367999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| VRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPP
Prediction	7444143330020102324546343433200300344454464142434634554463651434553454244425453133040346554642431032000104456535323203313543545445354343344443434344444535553442463334312424446553434244432543444454534454446534424454355544444312532452345233413303423244342443444424253235563333340332454441444545545344441433554344544644644644441551462338
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of AttentionPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300                 320

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCSSSSSSCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCC
VRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPP

6zywD

0.06

0.05

2.34

1.10

SPARKS-K

VTSICWNPLYPDLFAVSLGSYDFTKQRMGLICLYSLKNTTHPEYAFNCEA--------GVMCLDFHPKSAALLAVGLYDGTVLVYDIRNKHTDP---VWQVKWNPDTSKNYNFYSISSDGRVMNWILMKNKNEEESTLIGLACGLCFDFNKFEPHIFLVGTEEGKIHKCSRAYS--GQYQETYNGHLLAVYKVKWNNFHPRTADWTVRIWDSKYTSQIICFDLSMMVV-DAVWAPYSSTVTMDKVQVYDLNVDKLNKLIVKQPKLTNLSFNYKDPILLVGDSHGGVTLVKLSPNLCKSGPEIKQTEDKKA------------------------

1vt4I3

0.11

0.10

3.81

1.11

MapAlign

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG-GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG-------GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

1vt4I3

0.11

3.91

0.79

CEthreader

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

4rv1A

0.10

3.58

0.60

EigenThreader

AARDLAEIASGPLVKLLTSTDSEVQKEAARALANIASGPDEAIKAIVDAGGVEVLVKLLTSTDSEVQKEAARALANIASGPLVKLLTSTDSEVQKEAARALANIASGPDEAIKAIVDAGTSTDSEVQKEAARALANIASGPTSAIKAIVDAGGVEVLVKLLTSTDEAARALANIASGPDEAIKAIVDAGGVEVLVKLLTSTDARALANIASGPDEAIKAIVDAGGVEVLVKLLTSTDSEVQKEAARALANIASGPDEAIKAIVDAGGVEVLVKLLTSTDSEVQKEAARALANIA---SGPTSAIKAIVDAGGVEVLQKLLTSTDSEVQKEAQRA

4nl6A

0.12

0.10

3.37

0.42

FFAS-3D

------------MAMSSGGSGGGVPEQEDSV-LFRRGTGQSDDIKAYDKAVASFKHALKNGDICETSGKPKTTPKRKPAKKN--KSQKKNTAASLQQWKVGDKCIWSEDGCIYPATIASIDNREEQNLSDLLSPICEVANNIEQNAQENENESQVSTDESENSRSPGNKSDNIKPKSAPWNSFLPPPPPMPGPRLGPGKPGLKFNGPPPPPPPPPPHLLSCWLP----------------------PFPSGPPIIPPPPPICPDSLDDADALGSMLISWYGYYMGFRQNQKEGRCSHSL-----------------------------------

6e5oY

0.11

3.88

1.04

SPARKS-K

YLENGKREFYLLMNYGKKGRGTDIKKSGKWQGLLYGGGKAKVDLTFDPDDEAFGTRQGREFIW-NDLLSLETGLIKLANGRVIEKTIYNKKIGRPALFVALTFERRNIKPVNLIGVARPAVIALTDPEGCPLRIGEGYKEKQRAIQAAKEVEQRRAGGYSRKFASKSLADDMVRNSARDLFYHAVTHDAVLVFANLSRGFGRQGKRTF--------MTERQYTKMEDWLTAKLAYEGLTSKTYLSKTLAQYTSKTCSNCGFTYADMDVMLVRLKKTSD--GWATTLNNKELKAEYQITYYNRYKRQTVSGRRDEALFLLKHRPVQEQFVCLDCG

2dg0A

0.10

0.02

0.89

0.47

CNFpred

---------PDSCCIDSDDNLYVAMYGQGRVLVFNKRG-----------------YPIGQILIPGRD------EGHMLRSTHPQFIP-----GTNQLIICSNDIE--MGGGSMLYTVNGF----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

6ar6A

0.04

0.03

1.55

0.83

DEthreader

--------------KRELIIIVYELVERWNLAAASDI---RISALKEIG-GM---YLDVDMLPGL-DMEAKGLISSNVKIERYEL--------FPDVKTTILS------------------FDDARAKAFE-EDLDFSIVQLQGDKIGHGKTFALGNQYVIDISCENISNIDTQIERIEEAKNSNYIDE-L--SFEDISIRFINESIFVETEKTIFSEYAN-ITEEISKIKGTIFTHEVNTLNAAFFIQSLIYNSESLSNLSAMK----------FFQPYFITLIVEP-YDDDDISSTV----------------------NIYTDEINNVNIN

2pffB

0.10

3.57

0.95

MapAlign

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGEQGMGMDLYKTSKAAQDVWNRADNHFKDTYGFSILDIVINNPVNLTIHFGGEKGKRIRENYSAMIFETIVDGKLKTEKIFKEINEHSTSYTFRSEKGLLSATQFTQPALTLMEKAAFEDLKSK----

2atyA

0.12

0.11

3.92

0.86

MUSTER

IAV-----TVIRYSCSGTFRLIGEKSLL-----CITKDKVDGTWDKPAPKCEYFNKYSSCPEPIVPGGYKIRGSTPYRHGDSVTFACKTNFSMNGN--------SVWCQANNM------WGPTRLPTCVSVFPLEGSIEGRGGSELADPEVPRDCGCKPCICTVPEVSSVFIFPPKPKDVLTITLTPKVTCVVVDISKDDPEVQDDVEVHTAQTQPREEQFNSTFRSVSEMHQDWLRVNSAAFPAPIEKTISKTKGRPKAPQLYTIPPPKEQMAKDKVSLTMITDFFPEDINGQPAENYKNTQPIMNTNESYFVYSKLNVQKSNWEAGEGLHNH

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

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Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.4073

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of AttentionPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

/jmol//j2s/core/package.js

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script 1 started

FileManager.getAtomSetCollectionFromFile(model1_7bwmA.pdb.gz)

FileManager opening 1 https://zhanglab.comp.nus.edu.sg/HPmod/data/P41594/P41594-D5/model1_7bwmA.pdb.gz

/jmol//j2s/core/corezip.z.js

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The Resolver thinks Pdb

/jmol//j2s/core/corebio.z.js

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/jmol//j2s/J/shape/Mesh.js

-- required by J.renderbio.BioShapeRenderer ajax=true async=false

Time for openFile(model1_7bwmA.pdb.gz): 3017 ms

reading 14226 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

14226 atoms created

ModelSet: autobonding; use autobond=false to not generate bonds automatically

Jmol 14.2.13_2015.03.07 2015-03-07 10:45 DSSP analysis for model 1.1 - null

W. Kabsch and C. Sander, Biopolymers, vol 22, 1983, pp 2577-2637

We thank Wolfgang Kabsch and Chris Sander for writing the DSSP software,

and we thank the CMBI for maintaining it to the extent that it was easy to

re-engineer for our purposes. At this point in time, we make no guarantee

that this code gives precisely the same analysis as the code available via license

from CMBI at http://swift.cmbi.ru.nl/gv/dssp

All bioshapes have been deleted and must be regenerated.

NOTE: Backbone amide hydrogen positions are present and will be ignored. Their positions will be approximated, as in standard DSSP analysis.

Use SET dsspCalculateHydrogenAlways FALSE to not use this approximation.

null

JSmol exec jmolApplet2 start applet null

Jmol JavaScript applet jmolApplet2__9857007034447713__ initializing

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setting document base to "https://zhanglab.comp.nus.edu.sg/HPmod/data/P41594/P41594-D5/"

Jmol Version: 14.2.13_2015.03.07 2015-03-07 10:45

java.vendor: Java2Script (HTML5)

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Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	7bwmA	0.48	6.48	0.086	0.781	model1_7bwmA.pdb.gz
2	3v4pA	0.46	6.17	0.060	0.740	model1_3v4pA.pdb.gz
3	6mpxA	0.44	6.71	0.059	0.766	model1_6mpxA.pdb.gz
4	3fcsA	0.44	6.26	0.058	0.716	model1_3fcsA.pdb.gz
5	7ndlA	0.44	6.07	0.030	0.701	model1_7ndlA.pdb.gz
6	6rutB	0.44	6.24	0.068	0.710	model1_6rutB.pdb.gz
7	2j6hA	0.44	6.18	0.033	0.710	model1_2j6hA.pdb.gz
8	6trwA	0.44	6.14	0.042	0.698	model1_6trwA.pdb.gz
9	5haxA	0.44	6.12	0.033	0.707	model1_5haxA.pdb.gz
10	4g1eA	0.44	6.46	0.063	0.722	model1_4g1eA.pdb.gz

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0008066	0.99	glutamate receptor activity

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0050804	1.00	modulation of synaptic transmission
GO:0007186	0.96	G-protein coupled receptor signaling pathway
GO:0051966	0.95	regulation of synaptic transmission, glutamatergic
GO:0007216	0.95	G-protein coupled glutamate receptor signaling pathway
GO:0007205	0.95	protein kinase C-activating G-protein coupled receptor signaling pathway

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0014069	1.00	postsynaptic density
GO:0005887	1.00	integral component of plasma membrane
GO:0016020	0.51	membrane

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

script 1 started

FileManager.getAtomSetCollectionFromFile(model1.pdb.gz)

FileManager opening 1 https://zhanglab.comp.nus.edu.sg/HPmod/data/P41594/P41594-D5/model1.pdb.gz

The Resolver thinks Pdb

Time for openFile(model1.pdb.gz): 556 ms

reading 4753 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

4753 atoms created

ModelSet: autobonding; use autobond=false to not generate bonds automatically

Jmol 14.2.13_2015.03.07 2015-03-07 10:45 DSSP analysis for model 1.1 - null

W. Kabsch and C. Sander, Biopolymers, vol 22, 1983, pp 2577-2637

We thank Wolfgang Kabsch and Chris Sander for writing the DSSP software,

and we thank the CMBI for maintaining it to the extent that it was easy to

re-engineer for our purposes. At this point in time, we make no guarantee

that this code gives precisely the same analysis as the code available via license

from CMBI at http://swift.cmbi.ru.nl/gv/dssp

All bioshapes have been deleted and must be regenerated.

NOTE: Backbone amide hydrogen positions are present and will be ignored. Their positions will be approximated, as in standard DSSP analysis.

Use SET dsspCalculateHydrogenAlways FALSE to not use this approximation.

null

4753 atoms selected

spinX = 10

spinY = 10

Script completed

Jmol script terminated

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setting document base to "https://zhanglab.comp.nus.edu.sg/HPmod/data/P41594/P41594-D5/"

Jmol Version: 14.2.13_2015.03.07 2015-03-07 10:45

java.vendor: Java2Script (HTML5)

java.version: 2015-03-01 07:13:29 (JSmol/j2s)

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callback set for APPLETREADYCallback Jmol._readyCallback APPLETREADY

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Jmol getValue CLICKCallback null

Jmol getValue DRAGDROPCallback null

Jmol getValue ECHOCallback null

Jmol getValue ERRORCallback null

Jmol getValue EVALCallback null

Jmol getValue HOVERCallback null

Jmol getValue IMAGECallback null

Jmol getValue LOADSTRUCTCallback null

Jmol getValue MEASURECallback null

Jmol getValue MESSAGECallback null

Jmol getValue MINIMIZATIONCallback null

Jmol getValue SERVICECallback null

Jmol getValue PICKCallback null

Jmol getValue RESIZECallback null

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Jmol getValue STRUCTUREMODIFIEDCallback null

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Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.060	3bc9A	0.405	6.98	0.038	0.716	3.2.1.1	NA
2	0.060	2gbcA	0.394	6.64	0.056	0.677	3.4.14.5 3.4.15.5	NA
3	0.060	1w6sC	0.410	6.50	0.078	0.692	1.1.99.8	NA
4	0.060	2gjpA	0.407	6.85	0.033	0.710	3.2.1.98	NA
5	0.060	1bplB	0.283	6.54	0.032	0.482	3.2.1.1	99

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (EC) number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Ligand Binding Sites

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Jmol Version: 14.2.13_2015.03.07 2015-03-07 10:45

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FileManager.getAtomSetCollectionFromFile(complex1.pdb.gz)

FileManager opening 1 https://zhanglab.comp.nus.edu.sg/HPmod/data/P41594/P41594-D5/complex1.pdb.gz

The Resolver thinks Pdb

Time for openFile(complex1.pdb.gz): 548 ms

reading 4769 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

4769 atoms created

ModelSet: autobonding; use autobond=false to not generate bonds automatically

Jmol 14.2.13_2015.03.07 2015-03-07 10:45 DSSP analysis for model 1.1 - null

W. Kabsch and C. Sander, Biopolymers, vol 22, 1983, pp 2577-2637

We thank Wolfgang Kabsch and Chris Sander for writing the DSSP software,

and we thank the CMBI for maintaining it to the extent that it was easy to

re-engineer for our purposes. At this point in time, we make no guarantee

that this code gives precisely the same analysis as the code available via license

from CMBI at http://swift.cmbi.ru.nl/gv/dssp

All bioshapes have been deleted and must be regenerated.

NOTE: Backbone amide hydrogen positions are present and will be ignored. Their positions will be approximated, as in standard DSSP analysis.

Use SET dsspCalculateHydrogenAlways FALSE to not use this approximation.

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solventProbeRadius = 1.0

ambientPercent = 40

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Template proteins with similar binding site:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.01	2vf5X	0.258	6.04	0.046	0.407	0.27	GLP	complex1.pdb.gz	30,33,45,46,101,102
	2	0.01	3oojB	0.343	7.07	0.059	0.608	0.30	GLU	complex2.pdb.gz	2,3,4,5,12

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.