D-I-TASSER P05187-D2

D-I-TASSER results for P05187-D2

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

Input Sequence in FASTA format

>P05187 (72 residues)
HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEY
RQQSAVPLDEET

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET
Prediction	CCSSSCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCCHHHCCCCCCSSSCCCCCCCCC
Confidence	963335768999883577788677999427898557998646788757896212369985523034378789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET
Prediction	441342133734230113165466462310103022132243674424414555364551422032337568
	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

                   |                   |                   |

SS
Seq

CCSSSCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCCHHHCCCCCCSSSCCCCCCCCC
HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET

1zefA1

0.58

0.53

15.15

0.83

DEthreader

SHVFSFGGYPLSSI-FGLAPGKARDRKAYTLLYGN-G-PGYVLGAR-PDVTESESGSPEYRQQSAVLE--A-

1zefA1

1.00

28.00

1.64

SPARKS-K

HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET

1zefA

1.00

28.00

1.29

MapAlign

HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET

1zefA1

1.00

28.00

1.54

CEthreader

HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET

1zefA1

1.00

28.00

1.76

MUSTER

HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET

1k7hA1

0.35

10.38

2.11

HHsearch

HTLTITGYADRNTDILDFAGISDLDDRRYTILDYGSGPGYHITEGKRYEPTEEDLKDINFRYASAAPKHSAT

1k7hA1

0.36

10.75

0.49

FFAS-3D

HTLTITGYADRNTDILDFAGISDLDDRRYTILDYGSGPGYHITDGKRYEPTEEDLKDINFRYASAAPKHSAT

5mzvC1

0.04

0.03

1.53

0.58

EigenThreader

CSGHIWVEPA-------TIFKMG---MNISIYCAAIPRKLYKNGIRFQNFLE------PHSMYCTAECPKHF

1ew2A

1.00

28.00

1.59

CNFpred

HVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDEET

1zefA

0.58

0.53

15.15

0.83

DEthreader

SHVFSFGGYPLSSI-FGLAPGKARDRKAYTLLYGN-G-PGYVLGAR-PDVTESESGSPEYRQQSAVLE--A-

(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	0.985

(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	1zefA	0.99	0.24	1.000	1.000	model1_1zefA.pdb.gz
2	7yivA1	0.93	1.35	0.542	1.000	model1_7yivA1.pdb.gz
3	1k7hA1	0.88	1.10	0.366	0.986	model1_1k7hA1.pdb.gz
4	6kvrA	0.46	3.74	0.075	0.819	model1_6kvrA.pdb.gz
5	6tukB	0.45	3.62	0.071	0.806	model1_6tukB.pdb.gz
6	3lxdA	0.45	3.48	0.059	0.778	model1_3lxdA.pdb.gz
7	7og2A	0.45	4.02	0.043	0.889	model1_7og2A.pdb.gz
8	2r9zB	0.45	3.46	0.043	0.819	model1_2r9zB.pdb.gz
9	1hyuA	0.41	3.94	0.103	0.764	model1_1hyuA.pdb.gz
10	1gerB	0.41	3.82	0.029	0.778	model1_1gerB.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:0016787	1.00	hydrolase activity
GO:0004035	0.96	alkaline phosphatase 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:0009987	0.92	cellular process
GO:0008152	0.81	metabolic process
GO:0044237	0.77	cellular metabolic process
GO:0006793	0.71	phosphorus metabolic process
GO:0006796	0.59	phosphate-containing compound metabolic process
GO:0016311	0.58	dephosphorylation
GO:0044699	0.54	single-organism process

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:0044424	0.67	intracellular part
GO:0043226	0.45	organelle
GO:0044444	0.43	cytoplasmic part
GO:0009986	0.43	cell surface
GO:0043227	0.37	membrane-bounded organelle
GO:0044421	0.32	extracellular region part
GO:0016020	0.31	membrane
GO:0044425	0.30	membrane part

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	2qvrA	0.419	3.63	0.050	0.722	3.1.3.11	NA
2	0.060	1p16A	0.408	3.95	0.030	0.806	2.7.7.50	17
3	0.060	3ef6A	0.434	3.69	0.057	0.792	1.18.1.3	6,38
4	0.060	1vcoA	0.409	3.72	0.044	0.750	6.3.4.2	8
5	0.060	3maxA	0.409	4.01	0.101	0.847	3.5.1.98	8,60

	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	0.20	1zefA	0.994	0.24	1.000	1.000	0.31	PHE	complex1.pdb.gz	16,17,59,60,61
2	0.20	1zedA	0.996	0.18	1.000	1.000	0.25	PNP	complex2.pdb.gz	10,13,30,31
3	0.15	3mk0A	0.996	0.18	1.000	1.000	0.30	NPO	complex3.pdb.gz	14,17,18,61
4	0.01	1ukcA	0.423	3.70	0.031	0.806	0.30	UUU	complex4.pdb.gz	20,33,35
5	0.01	1gsaA	0.423	3.62	0.015	0.764	0.21	ADP	complex5.pdb.gz	4,6,17,31
6	0.01	1e1dA	0.434	3.70	0.030	0.750	0.30	SF4	complex6.pdb.gz	5,6,7,8,17,18,19
7	0.01	2nvkX	0.339	4.34	0.043	0.750	0.30	NAP	complex7.pdb.gz	17,57,63
8	0.01	1h1iD	0.329	4.55	0.014	0.736	0.18	QUE	complex8.pdb.gz	5,16,38,39
9	0.01	3itmA	0.395	4.43	0.059	0.847	0.23	ZN	complex9.pdb.gz	1,35,36
10	0.01	3ocdA	0.422	4.31	0.029	0.875	0.16	HEC	complex10.pdb.gz	8,23,29,32

	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, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.