D-I-TASSER O43526-D2

D-I-TASSER results for O43526-D2

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

Input Sequence in FASTA format

>O43526 (246 residues)
EKQVLSMEKKLDFLVNIYMQRMGIPPTETEAYFGAKEPEPAPPYHSPEDSREHVDRHGCI
VKIVRSSSSTGQKNFSAPPAAPPVQCPPSTSWQPQSHPRQGHGTSPVGDHGSLVRIPPPP
AHERSLSAYGGGNRASMEFLRQEDTPGCRPPEGNLRDSDTSISIPSVDHEELERSFSGFS
ISQSKENLDALNSCYAAVAPCAKVRPYIAEGESDTDSDLCTPCGPPPRSATGEGPFGDVG
WAGPRK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| EKQVLSMEKKLDFLVNIYMQRMGIPPTETEAYFGAKEPEPAPPYHSPEDSREHVDRHGCIVKIVRSSSSTGQKNFSAPPAAPPVQCPPSTSWQPQSHPRQGHGTSPVGDHGSLVRIPPPPAHERSLSAYGGGNRASMEFLRQEDTPGCRPPEGNLRDSDTSISIPSVDHEELERSFSGFSISQSKENLDALNSCYAAVAPCAKVRPYIAEGESDTDSDLCTPCGPPPRSATGEGPFGDVGWAGPRK
Prediction	CHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	813666777777899999987367532224216888888899777987754333234522333236888898888889988887889976668743567899999888898411179998776666677888777666676234888767766677788745458889677236877675403344566777777888775565666677887777888899999985557887556666788999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| EKQVLSMEKKLDFLVNIYMQRMGIPPTETEAYFGAKEPEPAPPYHSPEDSREHVDRHGCIVKIVRSSSSTGQKNFSAPPAAPPVQCPPSTSWQPQSHPRQGHGTSPVGDHGSLVRIPPPPAHERSLSAYGGGNRASMEFLRQEDTPGCRPPEGNLRDSDTSISIPSVDHEELERSFSGFSISQSKENLDALNSCYAAVAPCAKVRPYIAEGESDTDSDLCTPCGPPPRSATGEGPFGDVGWAGPRK
Prediction	854255164303000200333363242414522426435434444456566644534422241344357444552543444454514233424444244445343433545322413214344443444454546446444456465434455345644130333414374054315324124335625243444434231444343157354444533344444344444362321434244668
	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

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

SS
Seq

CHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
EKQVLSMEKKLDFLVNIYMQRMGIPPTETEAYFGAKEPEPAPPYHSPEDSREHVDRHGCIVKIVRSSSSTGQKNFSAPPAAPPVQCPPSTSWQPQSHPRQGHGTSPVGDHGSLVRIPPPPAHERSLSAYGGGNRASMEFLRQEDTPGCRPPEGNLRDSDTSISIPSVDHEELERSFSGFSISQSKENLDALNSCYAAVAPCAKVRPYIAEGESDTDSDLCTPCGPPPRSATGEGPFGDVGWAGPRK

4btgA

0.13

4.34

1.12

SPARKS-K

SEHELFHHITTDFVCHVLSP-LGFILPDAAYVYRVGRTATYPNF----YALVDCVRASDLRRMLTALSSVDSKMLQATFKAKGALAPALISQHLANAATTAFERSRGNFDANAVVSSPSTPKELDPSARLRNTNGIDQLRSNRGRAEVIFSDEELSSTIIPWFI-----EAMSE------VSPFKLRINETTSYIGSAIDHMGQPSHVVVYEDWQFAKEITAFTPVKLANNSNQRFLDVEPGISDR

3bj4B

0.15

0.02

0.54

1.27

HHsearch

EDKVTQLDQRLALITDMLHQLLSLHG----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

6fb3A

0.06

2.54

0.54

CEthreader

RIIYDQLGRPFLWLPSSGLAAVNVSYFFNGRLAGLQRGAMSERTDIDKQGRIISRMFADGKVWSYTYLEKSMVLLLQSQRQYIFEYDSSDRLHAVTMRHSMSTHTSVGYIRNIYNPPESNASVIFDYSDDGRILKTSFLGTGRQVFYKYGKLSKLSEIVYDSTAVTFGYDETTGVLKMVNLQSGGFSCTIRYRKIGPLVDKQIYRFSEEGMVNARFDYTYHDNSFRIASIKPIISETPLPVDLYRY

6tnfB3

0.05

0.04

2.16

0.58

EigenThreader

TLLTALFRDAVSVALQKVQQLEEMGQTVLLWRYTSIISLLCLEGLLRIFNTMQQLYAARIPQFLQALDITDGDAEEADINVTEKAAFQIRQFQRSLVNQLSSAEDDFNSKETQLLITILSTLSKLLDPGSQQFLQFLTWTVKICKENLYKSPVSLLRELAQDIHACLGD-----IDQDVEIESRSHFAIVNVKTAAPTLGTLLTVFHELVQTALPAGSC------VDSLLRSLSKTYAILTSLIKH

3cnfB

0.10

0.09

3.29

0.39

FFAS-3D

DDQIDIFRWSRYFLDELQLRRLGLRLITNPRIAGVRIMYLTDDDPDPDFVPDVPEGYVAV--------QYAHRLFSSSLANKRNRVTYTHPPTGMAYPSPTGRPHVHMTINERAGMSKLVADNIIASVIKSNWVVDILDIEYEGYTQHVDAESIMTAPKGKLFHLQFMDGLLRPEASGYPLQPISVARSMRAIVNHNE----------VDRPREMDTGTLSRNGDLLYSPVANG------------

6ybt2

0.09

3.22

1.01

SPARKS-K

LLQGHERSITQIKYNREGDLLFTVAKDPIVNVWYSVNGERLGTYMGHTGADADWDTKHVLNSCRLWDCETGKQLALLKTNSAGNIIMFSTFVSFFDLRDNNEPYMKIPCNDSKIT----SAVWGPLGECIIAGHESGELNQYSAKSGEVLVNVKEHSRQINDIQLSRDMTMF------VTASKDNTAKLFDSTTLEHQKTFRTERPVNS--------AALSPNYDHVVLGGGQE--AMDVTTTSTR

3kkzA

0.08

0.02

0.65

0.19

CNFpred

----------GYLAVSECSWFTDERPAEINDFWMD----AYPEIDTIPNQVAKIHK-AGYLPVATFI-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

4w8yA

0.07

0.05

2.18

0.67

DEthreader

NAITHLTALEHVIYPSLRDQPVANLP-NKAIYFTVS--------TENAGL--SD-E-DVKKWLKFA-----EKKENSRVLERIAIYLVKILD------------SLGERKV---------RFESVVDVRMLSDLYYTWSGL------PKYYAI--L-V-MDGDMGVISGEVLRYYSVIALFSREVRVVKDEGL-ILPVDKALEVKIREFLLPGWKLSAGKDTLAVGWE----LIRVFY-V------

3degC

0.07

2.70

0.79

MapAlign

-IIAHIDHGKSTLSDRIIERERGITIKADGETYQLNFIDTPGHVDFSYEVSRSLAACEGALLVVDAGQGVEAQTLANCYTAMEMDLEVVPVLNKIDLPAAAEEIEDIVGIDATDAV------------RCSAKTGVGVQDVLERLVRDIPPPEGDPEGPLQALIIDSWFDNYLGVVSLIRIKNGTLRKGDKVKVMSTGQTYNAELKCGEVGWLVCAIIPRQQFDIAIQAAIGTHIIARSTVKQL--

6fmlG

0.12

4.17

0.85

MUSTER

YSTRSLVEYRLPRLIWCDGGRLDKPGPGNVAGFRSKYLNHMMNIWTPENIRSSLEGIENFTWLRFVDTSLQEAYRASHTDVFSKQNRLGHMQIVYDEPEDKKWTPVHALFQICERENPKAVAEITTEGVLRDLMNIARVKYRELGLCRLEKAARPRASAPPIEVVCDSRSAVIERENIMFHPAMRKALFGPTPSEIKEASFGPRPVTL----YPPRALLPAPDHDKQRFTNITVPSMARFVTDSGK

(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

script 1 started

FileManager.getAtomSetCollectionFromFile(model1.pdb.gz)

FileManager opening 1 https://zhanglab.comp.nus.edu.sg/HPmod/data/O43526/O43526-D2/model1.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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Time for openFile(model1.pdb.gz): 1466 ms

reading 3630 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

3630 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

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

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Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.4669

(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

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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	5mz9A	0.47	5.73	0.060	0.789	model1_5mz9A.pdb.gz
2	1bxrA	0.44	5.85	0.041	0.752	model1_1bxrA.pdb.gz
3	4aahA	0.43	5.98	0.036	0.740	model1_4aahA.pdb.gz
4	6oc5A	0.43	6.02	0.047	0.752	model1_6oc5A.pdb.gz
5	6w2jA	0.43	5.93	0.050	0.724	model1_6w2jA.pdb.gz
6	6rc9A	0.43	5.90	0.025	0.724	model1_6rc9A.pdb.gz
7	1llwA	0.43	6.38	0.022	0.780	model1_1llwA.pdb.gz
8	3s2cA	0.42	5.73	0.037	0.699	model1_3s2cA.pdb.gz
9	1qw9A	0.42	5.81	0.068	0.707	model1_1qw9A.pdb.gz
10	2y2wA	0.42	5.75	0.059	0.699	model1_2y2wA.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:0005251	1.00	delayed rectifier potassium channel 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:0044699	1.00	single-organism process
GO:0009987	0.92	cellular process
GO:0044763	0.91	single-organism cellular process
GO:0051179	0.82	localization
GO:0006810	0.81	transport
GO:0044700	0.80	single organism signaling
GO:0006811	0.79	ion transport
GO:0007268	0.67	chemical synaptic transmission
GO:0030001	0.66	metal ion transport
GO:0006813	0.65	potassium ion transport
GO:0048856	0.54	anatomical structure development

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:0044425	1.00	membrane part
GO:0016021	0.88	integral component of membrane
GO:0044464	0.85	cell part
GO:0016020	0.54	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

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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	1pz2A	0.424	5.74	0.055	0.703	3.2.1.55	35
2	0.060	1hxgA	0.396	6.14	0.042	0.691	4.2.3.9 4.1.99.7	NA
3	0.060	3g4dA	0.400	6.23	0.027	0.707	4.2.3.13	NA
4	0.060	2ebsB	0.413	5.72	0.059	0.687	3.2.1.150	NA
5	0.060	2d0vA	0.409	6.25	0.055	0.724	1.1.99.8	NA

	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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setting document base to "https://zhanglab.comp.nus.edu.sg/HPmod/data/O43526/O43526-D2/"

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

java.vendor: Java2Script (HTML5)

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Template proteins with similar binding site:

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	1a9xA	0.446	6.12	0.063	0.772	0.11	ADP	complex1.pdb.gz	23,25,32,163
2	0.01	2x2iC	0.434	6.04	0.058	0.744	0.20	QPS	complex2.pdb.gz	23,29,31,32,33
3	0.01	1ce8A	0.425	5.85	0.057	0.720	0.17	IMP	complex3.pdb.gz	32,49,50,55
4	0.01	1m6vC	0.425	5.93	0.061	0.732	0.12	ADP	complex4.pdb.gz	9,10,13,14,15,33

	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.