D-I-TASSER O95965-D2

D-I-TASSER results for O95965-D2

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

Input Sequence in FASTA format

>O95965 (144 residues)
ITPWESKRRCTSPDGKICSNRGTCVCGECTCHDVDPTGDWGDIHGDTCECDERDCRAVYD
RYSDDFCSGHGQCNCGRCDCKAGWYGKKCEHPQSCTLSAEESIRKCQGSSDLPCSGRGKC
ECGKCTCYPPGDRRVYGKTCECDD

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| ITPWESKRRCTSPDGKICSNRGTCVCGECTCHDVDPTGDWGDIHGDTCECDERDCRAVYDRYSDDFCSGHGQCNCGRCDCKAGWYGKKCEHPQSCTLSAEESIRKCQGSSDLPCSGRGKCECGKCTCYPPGDRRVYGKTCECDD
Prediction	CCCCCCCCCCCCCCCCCCCCCSSSSCCSSSCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCSSSSCCCCCCCSSCCCCCCCC
Confidence	985010356889699876898088699778189988887774556985158987888666778886689867959954838996268987666678766777674347998855899678099069237899864678951289
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| ITPWESKRRCTSPDGKICSNRGTCVCGECTCHDVDPTGDWGDIHGDTCECDERDCRAVYDRYSDDFCSGHGQCNCGRCDCKAGWYGKKCEHPQSCTLSAEESIRKCQGSSDLPCSGRGKCECGKCTCYPPGDRRVYGKTCECDD
Prediction	724553574056775534243440422404145434465244031530405345054346645442012304044440414741416403323435243644444043774340234040433404044656440316422268
	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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCSSSSCCSSSCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCSSSSCCCCCCCSSCCCCCCCC
ITPWESKRRCTSPDGKICSNRGTCVCGECTCHDVDPTGDWGDIHGDTCECDERDCRAVYDRYSDDFCSGHGQCNCGRCDCKAGWYGKKCEHPQSCTLSAEESIRKCQGSSDLPCSGRGKCECGKCTCYPPGDRRVYGKTCECDD

4g1eB

0.46

0.40

11.56

2.88

SPARKS-K

SEEDYQDECSPREGQPVCSQRGECLCGQCVCHSS----DFGKITGKYCECDDFSCV----RYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTRT--------DTCMSSNGLLCSGRGKCECGSCVCIQPG---SYGDTCEKCP

3fcsB2

0.46

0.40

11.56

1.76

MUSTER

ECSEEQDECSPREGQPVCSQRGECLCGQCVCHSS----DFGKITGKYCECDDFSC----VRYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTR--------TDTCMSSNGLLCSGRGKCECGSCVCI---QPGSYGDTCECPT

3k6sB

0.36

0.31

9.31

2.17

HHsearch

RSSQELEGSCRKDNSIICSGLGDCVCGQCLCHTSD--VPGKLIYGQYCECDTINCE----RYNGQVCGGRGLCFCGKCRCHPGFEGSACQCE----RT----TEGCLNPRRVECSGRGRCRCNVCECHSG----YQLPLCQECP

3ijeB

0.46

0.38

11.15

5.87

CNFpred

-----QQDECSPRGQPVCSQRGECLCGQCVCHSSD----FGKITGKYCECDDFSCVRYK----GEMCSGHGQCSCGDCLCDSDWTGYYCNCTTR--------TDTCMSSNGLLCSGRGKCECGSCVCIQP---GSYGDTCEKCP

1kw2A

0.09

0.08

2.88

0.83

DEthreader

RDPKEYANQFMW-EYSGAPLSYTYLV---RQLKHL-----SLLTTLSNRVMAKELPEHTVKLCDNLSKSKFCVFV-CTYMPAA---------QLPELP-DVELYTLLVLETLLSSFIDK-----GQELCLLVRFACCD-EIDAE

3k6sB

0.37

0.33

9.69

2.85

SPARKS-K

RSSQELEGSCKDNNSIICSGLGDCVCGQCLCHTSDVPG--KLIYGQYCECDTINCE----RYNGQVCGGRGLCFCGKCRCHPGFEGSACQCERT--------TEGCLNPRRVECSGRGRCRCNVCEC----HSGYQLPLCQCPS

4g1eB

0.46

0.39

11.35

0.84

MapAlign

--EEDYQDECSPEGQPVCSQRGECLCGQCVCHSS----DFGKITGKYCECDDFSC---V-RYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTR--------TDTCMSSNGLLCSGRGKCECGSCVCI---QPGSYGDTCEKCC

4g1eB

0.44

0.38

11.18

0.80

CEthreader

SEEDYQDECSPREGQPVCSQRGECLCGQCVCHSSD----FGKITGKYCECDDFSCV----RYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTR--------TDTCMSSNGLLCSGRGKCECGSCVC---IQPGSYGDTCEKCP

3fcsB

0.46

0.40

11.74

1.71

MUSTER

ECSEEQDECSPREGQPVCSQRGECLCGQCVCHSS----DFGKITGKYCECDDFSCV----RYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTR--------TDTCMSSNGLLCSGRGKCECGSCVCI---QPGSYGDTCECPD

4g1eB

0.47

0.40

11.53

2.11

HHsearch

DYQDECSPRE---GQPVCSQRGECLCGQCVCHSS----DFGKITGKYCECDDFSCV----RYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCT----TR----TDTCMSSNGLLCSGRGKCECGSCVCIQG----SYGDTCEKCP

(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	0.546

(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	3k6sB	0.79	1.62	0.357	0.875	model1_3k6sB.pdb.gz
2	4g1eB	0.78	1.63	0.463	0.854	model1_4g1eB.pdb.gz
3	3ho4B	0.37	5.50	0.047	0.708	model1_3ho4B.pdb.gz
4	2vj3A	0.34	3.92	0.115	0.514	model1_2vj3A.pdb.gz
5	1rp3A	0.34	5.07	0.030	0.604	model1_1rp3A.pdb.gz
6	1pfxL	0.32	4.66	0.115	0.500	model1_1pfxL.pdb.gz
7	3bwuD	0.30	4.39	0.058	0.507	model1_3bwuD.pdb.gz
8	2dduA	0.30	5.17	0.050	0.528	model1_2dduA.pdb.gz
9	2e26A2	0.28	5.44	0.044	0.535	model1_2e26A2.pdb.gz
10	3vi3B	0.28	5.26	0.039	0.521	model1_3vi3B.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:0050839	0.60	cell adhesion molecule binding
GO:0005102	0.52	receptor binding
GO:0046983	0.50	protein dimerization 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	0.94	single-organism process
GO:0009987	0.93	cellular process
GO:0044763	0.91	single-organism cellular process
GO:0065007	0.80	biological regulation
GO:0050789	0.78	regulation of biological process
GO:0050794	0.76	regulation of cellular process
GO:0016043	0.66	cellular component organization
GO:0007155	0.55	cell adhesion

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:0044464	0.97	cell part
GO:0016020	0.90	membrane
GO:0044424	0.83	intracellular part
GO:0044425	0.82	membrane part
GO:0044459	0.77	plasma membrane part
GO:0005886	0.77	plasma membrane
GO:0043226	0.72	organelle
GO:0044421	0.69	extracellular region part
GO:0043227	0.68	membrane-bounded organelle
GO:0016021	0.67	integral component of membrane
GO:0043229	0.57	intracellular organelle
GO:0032991	0.56	macromolecular complex
GO:0043234	0.55	protein complex
GO:0044444	0.54	cytoplasmic part
GO:0009986	0.54	cell surface
GO:0043231	0.52	intracellular membrane-bounded organelle
GO:0031982	0.52	vesicle
GO:0098590	0.50	plasma membrane region

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	1z0hB	0.350	5.41	0.008	0.674	3.4.24.69	NA
2	0.060	1trkA	0.422	5.36	0.058	0.819	2.2.1.1	97
3	0.060	2qe7D	0.435	5.05	0.016	0.785	3.6.1.34	NA
4	0.060	1gaxA	0.389	5.41	0.000	0.722	6.1.1.9	NA
5	0.060	2r8oB	0.436	5.41	0.049	0.847	2.2.1.1	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	0.02	1m1xB	0.400	3.53	0.168	0.569	0.52	UUU	complex1.pdb.gz	67,68,70,81,86
2	0.02	1l5gB	0.406	3.49	0.160	0.569	0.47	UUU	complex2.pdb.gz	67,68,72,74,78
3	0.02	1l5gB	0.406	3.49	0.160	0.569	0.43	III	complex3.pdb.gz	6,7,9,10,11,25
4	0.01	3fksO	0.342	5.60	0.053	0.674	0.44	PO4	complex4.pdb.gz	114,116,117,118,119
5	0.01	3fksX	0.362	4.95	0.050	0.639	0.51	PO4	complex5.pdb.gz	114,115,116,117,118,126
6	0.01	2vdoB	0.275	5.38	0.009	0.542	0.44	III	complex6.pdb.gz	71,84,85,87,90
7	0.01	2jj1L	0.334	5.99	0.030	0.701	0.66	PO4	complex7.pdb.gz	71,83,84,86
8	0.01	2vc2B	0.275	6.01	0.028	0.576	0.48	180	complex8.pdb.gz	77,78,88

	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.