D-I-TASSER P56962-D1

D-I-TASSER results for P56962-D1

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

Input Sequence in FASTA format

>P56962 (302 residues)
MSEDEEKVKLRRLEPAIQKFIKIVIPTDLERLRKHQINIEKYQRCRIWDKLHEEHINAGR
TVQQLRSNIREIEKLCLKVRKDDLVLLKRMIDPVKEEASAATAEFLQLHLESVEELKKQF
NDEETLLQPPLTRSMTVGGAFHTTEAEASSQSLTQIYALPEIPQDQNAAESWETLEADLI
ELSQLVTDFSLLVNSQQEKIDSIADHVNSAAVNVEEGTKNLGKAAKYKLAALPVAGALIG
GMVGGPIGLLAGFKVAGIAAALGGGVLGFTGGKLIQRKKQKMMEKLTSSCPDLPSQTDKK
CS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MSEDEEKVKLRRLEPAIQKFIKIVIPTDLERLRKHQINIEKYQRCRIWDKLHEEHINAGRTVQQLRSNIREIEKLCLKVRKDDLVLLKRMIDPVKEEASAATAEFLQLHLESVEELKKQFNDEETLLQPPLTRSMTVGGAFHTTEAEASSQSLTQIYALPEIPQDQNAAESWETLEADLIELSQLVTDFSLLVNSQQEKIDSIADHVNSAAVNVEEGTKNLGKAAKYKLAALPVAGALIGGMVGGPIGLLAGFKVAGIAAALGGGVLGFTGGKLIQRKKQKMMEKLTSSCPDLPSQTDKKCS
Prediction	CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHCCHHHHHHHHHHCCCCCCCCCCCCC
Confidence	99765653235667899999999999999999999999999997535789999999999999999999999999999732878999999999999999999999999999999999998988875137876511232001245523468999999999999999999999999999989999999999999999999999999999999999999999999999999999987999999999999999999999999999985356621101677624177889999723344455665589
	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 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MSEDEEKVKLRRLEPAIQKFIKIVIPTDLERLRKHQINIEKYQRCRIWDKLHEEHINAGRTVQQLRSNIREIEKLCLKVRKDDLVLLKRMIDPVKEEASAATAEFLQLHLESVEELKKQFNDEETLLQPPLTRSMTVGGAFHTTEAEASSQSLTQIYALPEIPQDQNAAESWETLEADLIELSQLVTDFSLLVNSQQEKIDSIADHVNSAAVNVEEGTKNLGKAAKYKLAALPVAGALIGGMVGGPIGLLAGFKVAGIAAALGGGVLGFTGGKLIQRKKQKMMEKLTSSCPDLPSQTDKKCS
Prediction	66667551404403530550253105511540452354045255464464145334504411430352054045125514662353155115521540351055035204512653474255444445464455444544454444443333234443454254345135305503430430340042014004404531440351154035205403520430350132002000000000002200211223211210031010001101310353555335503642653656646658
	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 DeepPotential. 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

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

SS
Seq

CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHCCHHHHHHHHHHCCCCCCCCCCCCC
MSEDEEKVKLRRLEPAIQKFIKIVIPTDLERLRKHQINIEKYQRCRIWDKLHEEHINAGRTVQQLRSNIREIEKLCLKVRKDDLVLLKRMIDPVKEEASAATAEFLQLHLESVEELKKQFNDEETLLQPPLTRSMTVGGAFHTTEAEASSQSLTQIYALPEIPQDQNAAESWETLEADLIELSQLVTDFSLLVNSQQEKIDSIADHVNSAAVNVEEGTKNLGKAAKYKLAALPVAGALIGGMVGGPIGLLAGFKVAGIAAALGGGVLGFTGGKLIQRKKQKMMEKLTSSCPDLPSQTDKKCS

3c98B

0.17

0.12

3.91

1.17

SPARKS-K

QELRDRFMDEFFEQVEEIRGFIDKIAENVEEVKRKHSAILASPDEKTKEELEELMSDIKKTANKVRSKLKSIEQSIEQESSADLRIRKTQHSTLSRKFVEVMSEYNATQSDYRERCKGRIQRQLEITGRTTTSEELAIFASGIIMDSSISK--------QALSEIETRHSEIIKLENSIRELHDMFMDMAMLVESQGEMIDRIEYNVEHAVDYVERAV------------------------------------------------------------------------------------

3c98B

0.17

0.12

4.02

1.08

MUSTER

QELRDRFMDFEQVE--EIRGFIDKIAENVEEVKRKHSAILASPDEKTKEELEELMSDIKKTANKVRSKLKSIEQSIEQEEGADLRIRKTQHSTLSRKFVEVMSEYNATQSDYRERCKGRIQRQLEITGRTTTSEELEDMLESGNPAIFASGIIMSSISKQALSEIETRHSEIIKLENSIRELHDMFMDMAMLVESQGEMIDRIEYNVEHAVDYVERAV------------------------------------------------------------------------------------

3c98B

0.18

0.13

4.19

3.38

HHsearch

TQELRDRFMFFEQVEEIRGFID-KIAENVEEVKRKHSAIASPNPEKTKEELEELMSDIKKTANKVRSKLKSIEQSIENRSSADLRIRKTQHSTLSRKFVEVMSEYNATQSDYRERCKGRIQRQLEITGRTTTSEEL----EDMLES-GNPAIFASGIIKQALSEIETRHSEIIKLENSIRELHDMFMDMAMLVESQGEMIDRIEYNVEHAVDYVERAV------------------------------------------------------------------------------------

3c98B

0.18

0.12

3.88

1.49

FFAS-3D

----------------MDEFFEQVIRGFIDKIAENVEEVKRKHSAKTKEELEELMSDIKKTANKVRSKLKSIEQSIEQRSSADLRIRKTQHSTLSRKFVEVMSEYNATQSDYRERCKGRIQRQLEITGRTTTSEELEDMLESGNPAIFASGIIMSSISKQALSEIETRHSEIIKLENSIRELHDMFMDMAMLVESQGEMIDRIEYNVEHAVDYVERA-------------------------------------------------------------------------------------

6ux2A

0.06

0.04

1.61

0.83

DEthreader

PV-ESQQHEIESRILDLRAMMEK-LVKSISQLKDQQDVFCFRYLQETLNELDKRRKEVLDASKALLGRLTTLIELLLPKEWLQLETWFTAGAKLLFHLRQLLKELKGLSC-L--V--------------------------------------------------------QD-D-PLTKGVDLRNAQVTELLQRLLHRAF--VV-ETQPCMPHRPLISWQYWTLDKILSEGGITC----------YS-VQPY--TKEVLQ----S--LPLTEI----------------------------

1fioA

0.14

0.09

2.93

1.05

SPARKS-K

----MHDFVGFMNKISQINRDLDKYDHTINQVDSLHKRLLTEVNSHLRHSLDNFVAQATDLQFKLKNEIKSAQRDGIHD-----TNKQAQAENSRQRFLKLIQDYRIVDSNYKEENKEQAKRQYMIIQPEATEDEVEAAI----SDVGGQQIFSQALAKTALAEVQARHQELLKLEKSMAELTQLFNDMEELVIEQQ---------------------------------------------------------------------------------------------------------

3qf4A

0.07

0.06

2.58

0.79

MapAlign

KTLARYLKPYWIFAVLAPLFMV-VEVICDLSQPTLLARIVDSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNGADLITRLTNDVTQLQNLVMMLRVVRAPLLFVGLFRKIQESTDEVNRVVREN------------------LLGVRVVRAFRREEYENENFRKANESLRRSIISAFSLIPLFIFIVNMGMIAVLWFGGVLVIMAYTNYLMQIMFSLMMIGNILNFIVRASASAKRVLEVLNDEIVEAAKIQRLSIARALTEKRILDGLLEHCKPYREIYESQ----------------

7nmqA

0.09

0.08

3.17

0.59

CEthreader

SEGGELLKNIHLNQELSRINANYWLDTAKPQIQKTARNIVNYDEQTNSKEVTDVIKMLQDFKGKLYQNSTDFKNNVGGPGKGGLTAILAGQQATIPQLQAEIEQLRSTQKKHFDDVLAWSIGGGLGAAIGGAVVIVVTGGTATPAVVGGLSALGAAGIGLGTAAGVTASKHMDSYNEISNKIGELSMKAD-RANQAVLSLTNAKETLAYLYQTVDQAILSLTNIQKQWNTMGANYTDLLDNIDSMQDHKFSLIPDDLKAAKESWNDIHKDAEFISKDIAFKQ--------------------

1fioA

0.16

0.10

3.21

0.91

MUSTER

MHDFVG---MNKIS--QINRDLDKYDHTINQVDSLHKRLLEEQASHLRHSLDNFVAQATDLQFKLKNEIKSAQRDGIHD-----TNKQAQAENSRQRFLKLIQDYRIVDSNYKEENKEQAKRQYMIIQPEATEDEVEAAISDVGGQQIFSQALL--EAKTALAEVQARHQELLKLEKSMAELTQLFNDMEELVIEQQ---------------------------------------------------------------------------------------------------------

2xheB

0.18

0.11

3.68

3.13

HHsearch

NQPEPFMADFFNRVKRIRDNIE-DIEQAIEQVAQLHTESLVAVSKELNEKLQDTMARISALGNKIRADLKQIEKENKGTVSTDLRIRQSQHSSLSRKFVKVMTRYNDVQAENKRRYGENVARQCRVVEPSLSDDAI----QKVIEH---------------GNEIRDRHKDIQQLERSLLELHEMFTDMSTLVASQGEMIDRIEFSVEQSHNYV----------------------------------------------------------------------------------------

(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

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.5465

(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 DeepPotential, 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

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

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	3c98B	0.61	2.73	0.167	0.682	model1_3c98B.pdb.gz
2	2xheB	0.54	2.77	0.155	0.619	model1_2xheB.pdb.gz
3	1fioA	0.54	2.76	0.124	0.606	model1_1fioA.pdb.gz
4	3p8cA	0.48	4.72	0.037	0.666	model1_3p8cA.pdb.gz
5	1kc7A	0.32	6.57	0.069	0.566	model1_1kc7A.pdb.gz
6	3etdA	0.31	6.84	0.082	0.556	model1_3etdA.pdb.gz
7	2z72A2	0.28	5.94	0.034	0.437	model1_2z72A2.pdb.gz
8	2r7eA1	0.28	6.49	0.101	0.473	model1_2r7eA1.pdb.gz
9	1cnt1	0.23	3.83	0.038	0.291	model1_1cnt1.pdb.gz
10	3fpqB	0.23	6.46	0.041	0.384	model1_3fpqB.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:0005484	1.00	SNAP receptor activity
GO:0000149	1.00	SNARE binding

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:1902589	1.00	single-organism organelle organization
GO:0048284	1.00	organelle fusion
GO:0048278	1.00	vesicle docking
GO:0015031	0.99	protein transport
GO:0006906	0.99	vesicle fusion
GO:0006886	0.98	intracellular protein transport

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:0031201	1.00	SNARE complex
GO:0016021	0.98	integral component of membrane
GO:0012505	0.88	endomembrane system
GO:0016020	0.56	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

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	1y791	0.443	5.89	0.059	0.705	3.4.15.5	124
2	0.060	3bkkA	0.453	5.13	0.044	0.649	3.4.15.1	NA
3	0.060	1s4bP	0.397	4.87	0.082	0.556	3.4.24.15	NA
4	0.060	3evhA	0.391	4.78	0.065	0.533	4.2.2.3	NA
5	0.060	1is2A	0.408	5.29	0.039	0.603	1.3.3.6	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

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	0.11	2nw8A	0.443	4.25	0.087	0.583	0.21	HEM	complex1.pdb.gz	228,232,236,271
2	0.01	3e08H	0.447	3.97	0.084	0.576	0.25	HEM	complex2.pdb.gz	231,235,238,239,272
3	0.01	2xhmA	0.455	5.60	0.075	0.689	0.14	K26	complex3.pdb.gz	237,238,241,247
4	0.01	2x96A	0.455	5.09	0.040	0.646	0.11	RX3	complex4.pdb.gz	230,233,234,296
5	0.01	3nxqA	0.454	5.14	0.054	0.656	0.12	RX4	complex5.pdb.gz	230,231,234,238
6	0.01	2x95A	0.455	5.09	0.040	0.646	0.10	X95	complex6.pdb.gz	93,96,97,264
7	0.01	2xy9A	0.445	5.37	0.048	0.659	0.13	3ES	complex7.pdb.gz	219,223,226,227,230,234
8	0.01	2xy9A	0.445	5.37	0.048	0.659	0.13	3ES	complex8.pdb.gz	233,236,239

	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.