D-I-TASSER Q4VXA5-D1

D-I-TASSER results for Q4VXA5-D1

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

Input Sequence in FASTA format

>Q4VXA5 (63 residues)
MLSAFQRLFRVLFVIETVSEYGVLIFIYGWPFLQTLAMLLIGTVSFHLWIRRNRERNSRS
GKT

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MLSAFQRLFRVLFVIETVSEYGVLIFIYGWPFLQTLAMLLIGTVSFHLWIRRNRERNSRSGKT
Prediction	CHHHHHHHHHHHHHHSCCCCCSSSSSSSCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
Confidence	747999999998321017996499987561899999999999877542366524431235899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MLSAFQRLFRVLFVIETVSEYGVLIFIYGWPFLQTLAMLLIGTVSFHLWIRRNRERNSRSGKT
Prediction	734214421300110333443210111333333332122113323130203544655566568
	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

CHHHHHHHHHHHHHHSCCCCCSSSSSSSCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
MLSAFQRLFRVLFVIETVSEYGVLIFIYGWPFLQTLAMLLIGTVSFHLWIRRNRERNSRSGKT

6bymA

0.02

1.37

1.17

DEthreader

TTPDV-PSGNFAVESKIFLTNMTVITKIWKGAIEKGSVEGQKVSVDYMLSELRDIISRAK---

3v69A

0.09

0.08

3.03

0.77

SPARKS-K

HIPHLESMLHTLIHVNVWGPRRAEIWIFGPPPFRRDVDRMLTDLAHYCRMKLMEIE-------

2vilA

0.11

3.98

0.82

MapAlign

IQIWRIENMDCYVLLSTRSGFSYNIHYWSSQDEQGAAAIYTTQMDEYLGSVAVQHREVQGHE-

1ec6A

0.19

0.17

5.65

0.64

CEthreader

TLVEYQELTGARIQISFLPGRNRRVTITGSPAATQAAQYLISQRVTYEQGVRASNPQKV----

5xj5A2

0.16

5.25

0.56

MUSTER

ALFSFLVWLGIFLWITATISAFLFLFVAGYPVNVLFMAIVIGALII--RLLTGREHRFGTLEV

3v69A

0.11

0.10

3.46

0.55

HHsearch

HIPHLESMLHTLIHVNVWPERRAEIWIFGPPPFRRDVDRMLTDLAHYCRMKLMEIE-------

3v69A

0.09

0.08

3.03

0.37

FFAS-3D

HIPHLESMLHTLIHVNVWGPERAEIWIFGPPPFRRDVDRMLTDLAHYCRMKLMEIE-------

6rftA

0.03

1.86

0.48

EigenThreader

QSRSWTESSGFAIYRPKPGWPNAELHVLGPRSYARTWRYLLDRDLGSVQVLASATELRAGWPV

6rojA

0.09

0.06

2.46

0.49

CNFpred

-----QAARSADIAVGQFKFLKKLLLVHGSWSYQRISVAILYSFYKNTALYM-----------

3cnwA

0.11

0.10

3.48

1.17

DEthreader

TIIAPF-PVTYLSTIQVKETSLVEWSGTFPDEAINLFHGIYSDGLKALQQAFLD-LEHH----

(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	0.622

(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	4mcwA	0.68	3.29	0.079	0.984	model1_4mcwA.pdb.gz
2	6kd7A	0.67	2.95	0.063	0.968	model1_6kd7A.pdb.gz
3	2jolA	0.66	2.45	0.111	0.889	model1_2jolA.pdb.gz
4	2dh4A	0.66	3.05	0.049	0.952	model1_2dh4A.pdb.gz
5	7wffD	0.66	3.40	0.063	1.000	model1_7wffD.pdb.gz
6	8c7tA	0.66	2.84	0.079	0.905	model1_8c7tA.pdb.gz
7	1kz7A2	0.66	3.08	0.102	0.936	model1_1kz7A2.pdb.gz
8	1rtrA	0.64	3.30	0.063	0.952	model1_1rtrA.pdb.gz
9	1wmwA	0.62	3.14	0.097	0.952	model1_1wmwA.pdb.gz
10	1xcgE1	0.58	3.12	0.032	0.841	model1_1xcgE1.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:0043169	0.38	cation binding
GO:0050839	0.36	cell adhesion molecule binding
GO:0032403	0.36	protein complex binding
GO:0019904	0.36	protein domain specific binding
GO:0005198	0.36	structural molecule activity
GO:0005102	0.36	receptor binding
GO:0003779	0.36	actin 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:0044249	0.38	cellular biosynthetic process
GO:0008610	0.38	lipid biosynthetic process
GO:0006720	0.38	isoprenoid metabolic process
GO:0034329	0.36	cell junction assembly
GO:0034109	0.36	homotypic cell-cell adhesion
GO:0032507	0.36	maintenance of protein location in cell
GO:0030865	0.36	cortical cytoskeleton organization
GO:0030168	0.36	platelet activation
GO:0030036	0.36	actin cytoskeleton organization

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	0.86	cell part
GO:0044424	0.71	intracellular part
GO:0044444	0.43	cytoplasmic part
GO:0005737	0.43	cytoplasm

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	0.164	2jwaA	0.492	2.58	0.095	0.635	2.7.10.1	44
2	0.060	3c2wC	0.633	3.12	0.048	0.921	2.7.13.3	NA
3	0.060	1z0hB	0.419	3.73	0.052	0.841	3.4.24.69	NA
4	0.060	3lk5A	0.620	2.70	0.083	0.889	2.5.1.1	27
5	0.060	1v4eA	0.609	3.05	0.082	0.889	2.5.1.11	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	0.03	3ozvA	0.646	2.84	0.098	0.905	0.32	ECN	complex1.pdb.gz	17,22,23,38,42
2	0.03	3ozvA	0.646	2.84	0.098	0.905	0.14	HEM	complex2.pdb.gz	41,44,45,48,50
3	0.02	2e8vA	0.654	2.68	0.066	0.921	0.22	GRG	complex3.pdb.gz	23,43,44,47,50
4	0.02	1wy00	0.660	3.04	0.113	0.952	0.23	III	complex4.pdb.gz	23,25,31,38,42,45,46,49,50,52,53,54,56,57
5	0.02	3ozvA	0.646	2.84	0.098	0.905	0.30	DGG	complex5.pdb.gz	28,34,37,41
6	0.02	1cqxB	0.646	2.68	0.098	0.889	0.30	HEM	complex6.pdb.gz	33,36,37,40
7	0.02	3ozwA	0.647	2.89	0.098	0.905	0.19	UUU	complex7.pdb.gz	14,15,16,21,29,34,35,38,42
8	0.02	3ozuA	0.640	2.74	0.098	0.889	0.20	UUU	complex8.pdb.gz	13,23,24,29,33,34,37,41
9	0.01	2z52A	0.650	3.09	0.049	0.952	0.20	H23	complex9.pdb.gz	38,42,45
10	0.01	2e8tB	0.661	2.67	0.049	0.921	0.15	FPS	complex10.pdb.gz	38,41,42,45

	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.