D-I-TASSER P40879-D3

D-I-TASSER results for P40879-D3

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

Input Sequence in FASTA format

>P40879 (198 residues)
SESLISGFTTAAAVHVLVSQLKFIFQLTVPSHTDPVSIFKVLYSVFSQIEKTNIADLVTA
LIVLLVVSIVKEINQRFKDKLPVPIPIEFIMTVIAAGVSYGCDFKNRFKVAVVGDMNPGI
GFLLAPLQKSVLAALALGNLKGMLMQFAEIGRLWRKDKYDCLIWIMTFIFTIVLGLGLGL
AASVAFQLLTIVFRTQFP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| SESLISGFTTAAAVHVLVSQLKFIFQLTVPSHTDPVSIFKVLYSVFSQIEKTNIADLVTALIVLLVVSIVKEINQRFKDKLPVPIPIEFIMTVIAAGVSYGCDFKNRFKVAVVGDMNPGIGFLLAPLQKSVLAALALGNLKGMLMQFAEIGRLWRKDKYDCLIWIMTFIFTIVLGLGLGLAASVAFQLLTIVFRTQFP
Prediction	CCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHHCHCCHHHHHHHHHHHHHHHHHHHHCHHHCCCCCCCCCHHHHHHHHHHHHHHHCCCCCCSSSSSSSSCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
Confidence	921899999999999999998877485458888873078999999996211679999999999999999876141102435434430389999999987622667632333432101346654322215667899999999999979999999826788999999999999999899999999999999999983189
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| SESLISGFTTAAAVHVLVSQLKFIFQLTVPSHTDPVSIFKVLYSVFSQIEKTNIADLVTALIVLLVVSIVKEINQRFKDKLPVPIPIEFIMTVIAAGVSYGCDFKNRFKVAVVGDMNPGIGFLLAPLQKSVLAALALGNLKGMLMQFAEIGRLWRKDKYDCLIWIMTFIFTIVLGLGLGLAASVAFQLLTIVFRTQFP
Prediction	842213011210011000212341140304435332303320120043145031200000221213021133035333423324431200010201000112336442313212324433333333333321111223102300311330230033233002002301300133323310020123110101221348
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHHCHCCHHHHHHHHHHHHHHHHHHHHCHHHCCCCCCCCCHHHHHHHHHHHHHHHCCCCCCSSSSSSSSCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
SESLISGFTTAAAVHVLVSQLKFIFQLTVPSHTDPVSIFKVLYSVFSQIEKTNIADLVTALIVLLVVSIVKEINQRFKDKLPVPIPIEFIMTVIAAGVSYGCDFKNRFKVAVVGDMNPGIGFLLAPLQKSVLAALALGNLKGMLMQFAEIGRLWRKDKYDCLIWIMTFIFTIVLGLGLGLAASVAFQLLTIVFRTQFP

7ch1A1

0.44

12.86

1.33

DEthreader

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALISGAFLVLVKELNARYMHKIRFPIPTEMIVVVVATAISGGCKMPKKYHMQIVGEIQRMLGIYLYPLPKSVLGALIAVNLKNSLKQLTDPYYLWRKSKLDCCIWVVSFLSSFFLSLPYGVAVGVAFSVLVVVFQTQFR

7ch1A

0.44

13.00

1.13

SPARKS-K

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALISGAFLVLVKELNARYMHKIRFPIPTEMIVVVVATAISGGCKMPKKYHMQIVGEIQRGLGIYLYPLPKSVLGALIAVNLKNSLKQLTDPYYLWRKSKLDCCIWVVSFLSSFFLSLPYGVAVGVAFSVLVVVFQTQFR

7ch1A

0.43

0.42

12.43

1.34

MapAlign

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALISGAFLVLVKELNARYMHKIRFPIPTEMIVVVVATAISGGCKMPKKYHMQIVGEIMLVLGIYLYPLPKSVLGALIAVNLKNSLKQLTDPYYLWRKSKLDCCIWVVSFLSSFFLSLPYGVAVGVAFSVLVVVFQ----

3qe7A2

0.07

0.06

2.52

0.61

CEthreader

PPAAMGAIVAVIGLELAGVAAGMAGLLPAEGQTP------------------DSKTIIISITTLAVTVLGSVLFRGFLAII-----PILIGVLVGYALSFAMGIVDTTPIIN-AHWFGKLAAAIQMIPLPVMGGVSLLLYGVIGASGIRVLIESKVKAQNLILTSVILIIGVSGAELKGMALATIVGIGLSLIFKLIS

6rtcA

0.42

12.32

0.84

MUSTER

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALVSGVFLVLVKELNARYMHKIHFPIPTEMIVVVVATAISGSCKMPKKYHMQIVGEIRQGLGSYLYPLPKAVLGALIAVNLKNSLKQLTDPYYLWRKSKLDCCVWVVSFLSSFFLSLPYGVAVGVAFSILVVIFQTQFR

7ch1A

0.44

13.00

4.07

HHsearch

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALISGAFLVLVKELNARYMHKIRFPIPTEMIVVVVATAISGGCKMPKKYHMQIVGEIQRGLGIYLYPLPKSVLGALIAVNLKNSLKQLTDPYYLWRKSKLDCCIWVVSFLSSFFLSLPYGVAVGVAFSVLVVVFQTQFR

6rtcA

0.40

11.77

1.42

FFAS-3D

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALVSGVFLVLVKELNARYMHKIHFPIPTEMIVVVVATAISGSCKMPKKYHMQIVGEIRQGFPGTAFSLAIAVLGALIAVNLKNSLKQLTDPYYLWRKSKLDCCVWVVSFLSSFFLSLPYGVAVGVAFSILVVIFQTQFR

6rtcA

0.39

0.37

10.89

1.57

EigenThreader

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALVSGVFLVLVKELNARYMHKIHFPIPTEMIVVVVATAISGSCKMPKKYH-------MQIVGVVMITMLVAVLGALIAVNL-----KNTDPYYLWRKSKLDCCVWVVSFLSSFFLSLPYGVAVGVAFSILVVIFQTQFR

3rkoB

0.07

2.69

1.03

CNFpred

MKAFVVTRVGDVFLAFALFILYNEL---------GTLNFREMVELAPAHF-MLMWATLMLLGGAVGKSAQLPLQTWLADAMAGPTPVSALIHAATMVTAGVYLIA------RTHGLFLMTPEVLHLVGIVGAVTLLLAGFAALVTDIKRVLAYSTMSQIGYMFLALGVQAAIFHLMTHAFFKALLFLASGSVILACHH

7ch1A

0.43

12.73

1.33

DEthreader

SESFIRGFMTAAGLQILISVLKYIFGLTIPSYTGPGSIVFTFIDICKNLPHTNIASLIFALISGAFLVLVKELNARYMHKIRFPIPTEMIVVVVATAISGGCKMPKKYHMQIVGEIQRMLGIYLYPLPKSVLGALIAVNLKNSLKQLTDPYYLWRKSKLDCCIWVVSFLSSFFLSLPYGVAVGVAFSVLVVVFQTQRN

(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	0.8525

(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	7ch1A1	0.97	1.04	0.439	1.000	model1_7ch1A1.pdb.gz
2	6rtcA	0.96	1.07	0.414	1.000	model1_6rtcA.pdb.gz
3	5da0A	0.70	2.38	0.186	0.788	model1_5da0A.pdb.gz
4	4yzfA	0.69	3.28	0.119	0.874	model1_4yzfA.pdb.gz
5	5sv9A	0.67	3.49	0.116	0.884	model1_5sv9A.pdb.gz
6	6ki1A	0.67	2.59	0.157	0.788	model1_6ki1A.pdb.gz
7	6caaA	0.66	3.45	0.078	0.854	model1_6caaA.pdb.gz
8	5i6cA	0.63	3.71	0.061	0.823	model1_5i6cA.pdb.gz
9	5l25A	0.60	3.70	0.118	0.803	model1_5l25A.pdb.gz
10	3qe7A	0.53	4.44	0.061	0.748	model1_3qe7A.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:0015103	1.00	inorganic anion transmembrane transporter activity
GO:0015116	0.98	sulfate transmembrane transporter activity
GO:0022804	0.92	active transmembrane transporter activity
GO:0015291	0.90	secondary active transmembrane transporter activity
GO:0008514	0.90	organic anion transmembrane transporter activity
GO:0015106	0.89	bicarbonate transmembrane transporter activity
GO:0019531	0.88	oxalate transmembrane transporter activity
GO:0015301	0.88	anion:anion antiporter activity
GO:0005254	0.88	chloride 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:0065008	0.98	regulation of biological quality
GO:0006820	0.98	anion transport
GO:0050801	0.97	ion homeostasis
GO:0015698	0.97	inorganic anion transport
GO:0006821	0.96	chloride transport
GO:0044763	0.95	single-organism cellular process
GO:0051453	0.94	regulation of intracellular pH
GO:0042391	0.94	regulation of membrane potential
GO:0015711	0.93	organic anion transport
GO:0015701	0.92	bicarbonate transport
GO:0098656	0.90	anion transmembrane transport
GO:1902476	0.89	chloride transmembrane 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:0044459	1.00	plasma membrane part
GO:0016021	1.00	integral component of membrane
GO:0005887	0.99	integral component of plasma membrane
GO:0016020	0.50	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	1f3tB	0.430	5.02	0.071	0.677	4.1.1.17	NA
2	0.060	2w0aA	0.387	5.87	0.074	0.717	1.14.13.70	NA
3	0.060	3d3lA	0.449	4.21	0.027	0.646	1.13.11.31	NA
4	0.060	1og2A	0.465	5.34	0.053	0.763	1.14.14.1	NA
5	0.060	3fg3A	0.452	4.31	0.049	0.646	4.2.1.92 1.13.11.40	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	0.10	2qeiA	0.479	5.20	0.084	0.788	0.34	CXX	complex1.pdb.gz	10,14,38
2	0.08	2fdvD	0.461	5.29	0.060	0.742	0.14	UUU	complex2.pdb.gz	3,6,7,8,11,12,15,180
3	0.01	2onjA	0.482	4.29	0.092	0.692	0.29	ANP	complex3.pdb.gz	5,6,7,10,11,12,13
4	0.01	1z10B	0.462	5.36	0.053	0.752	0.20	COU	complex4.pdb.gz	6,12,178,179
5	0.01	2p85A	0.467	5.21	0.060	0.752	0.19	HEM	complex5.pdb.gz	7,8,11,15,174
6	0.01	2pg6C	0.461	5.23	0.047	0.742	0.17	HEM	complex6.pdb.gz	2,3,6,10,150,151,156,160,164
7	0.01	3gjcB	0.484	5.13	0.078	0.773	0.23	LEU	complex7.pdb.gz	8,9,11,15,142
8	0.01	2pg7D	0.461	5.29	0.048	0.752	0.16	HEM	complex8.pdb.gz	7,8,11,12,15,174
9	0.01	3t3rC	0.462	5.29	0.047	0.748	0.13	UUU	complex9.pdb.gz	3,6,7,8,11,12,174,179,180,181
10	0.01	1z11C	0.461	5.25	0.047	0.742	0.20	8MO	complex10.pdb.gz	3,163,166,167,171

	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.