D-I-TASSER Q96DU7-D6

D-I-TASSER results for Q96DU7-D6

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

Input Sequence in FASTA format

>Q96DU7 (141 residues)
TMSSTSTLGFRIEGIKKADGTCNTNFKKTQALEQVTKVLEDFVDGDHVILQKYVACLEEL
REALEISPFFKTHEVVGSSLLFVHDHTGLAKVWMIDFGKTVALPDHQTLSHRLPWAEGNR
EDGYLWGLDNMICLLQGLAQS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| TMSSTSTLGFRIEGIKKADGTCNTNFKKTQALEQVTKVLEDFVDGDHVILQKYVACLEELREALEISPFFKTHEVVGSSLLFVHDHTGLAKVWMIDFGKTVALPDHQTLSHRLPWAEGNREDGYLWGLDNMICLLQGLAQS
Prediction	CCCCCCCCCSSSSSSSCCCCCCCCCCCCCCCHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHCHHHCSSSSSSSSSSSSSSCCCCCSSSSSSCCCCSSCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHC
Confidence	976458634699999804888754331216599999999999849857999999999999999985334314689855899999389940199995675257389974467888778987752899999999999999859
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| TMSSTSTLGFRIEGIKKADGTCNTNFKKTQALEQVTKVLEDFVDGDHVILQKYVACLEELREALEISPFFKTHEVVGSSLLFVHDHTGLAKVWMIDFGKTVALPDHQTLSHRLPWAEGNREDGYLWGLDNMICLLQGLAQS
Prediction	844334422010000234664444413432347402500340054355115301510550251055263154230300000000145640401000103035157744152544455443340002003100410430378
	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

CCCCCCCCCSSSSSSSCCCCCCCCCCCCCCCHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHCHHHCSSSSSSSSSSSSSSCCCCCSSSSSSCCCCSSCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHC
TMSSTSTLGFRIEGIKKADGTCNTNFKKTQALEQVTKVLEDFVDGDHVILQKYVACLEELREALEISPFFKTHEVVGSSLLFVHDHTGLAKVWMIDFGKTVALPDHQTLSHRLPWAEGNREDGYLWGLDNMICLLQGLAQS

2aqxA

0.57

16.31

1.50

DEthreader

RISSTATLGFRIEGIKKEDGSVNRDFKKTKTREQVTEAFREFTKGNQNILIAYRDRLKAIRATLEISPFFKCHEVIGSSLLFIHDKKEQAKVWMIDFGKTTPLPEGQTLQHDVPWQGNRED-GYLSGLDNLIDILTEMSQG

2aqxA

0.62

17.66

2.51

SPARKS-K

TISSTATLGFRIEGIKKEDGSVNRDFKKTKTREQVTEAFREFTKGNQNILIAYRDRLKAIRATLEISPFFKCHEVIGSSLLFIHDKKEQAKVWMIDFGKTTPLPEGQTLQHDVPWQEGNREDGYLSGLDNLIDILTEMSQG

1w2fA

0.62

17.65

1.53

MapAlign

-ISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER

1w2fA

0.62

17.66

1.52

CEthreader

GISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER

2aqxA1

0.62

17.66

1.59

MUSTER

TISSTATLGFRIEGIKKEDGSVNRDFKKTKTREQVTEAFREFTKGNQNILIAYRDRLKAIRATLEISPFFKCHEVIGSSLLFIHDKKEQAKVWMIDFGKTTPLPEGQTLQHDVPWQEGNREDGYLSGLDNLIDILTEMSQG

2a98A

1.00

28.00

4.23

HHsearch

TMSSTSTLGFRIEGIKKADGTCNTNFKKTQALEQVTKVLEDFVDGDHVILQKYVACLEELREALEISPFFKTHEVVGSSLLFVHDHTGLAKVWMIDFGKTVALPDHQTLSHRLPWAEGNREDGYLWGLDNMICLLQGLAQS

2a98A

1.00

0.99

27.60

2.09

FFAS-3D

--SSTSTLGFRIEGIKKADGTCNTNFKKTQALEQVTKVLEDFVDGDHVILQKYVACLEELREALEISPFFKTHEVVGSSLLFVHDHTGLAKVWMIDFGKTVALPDHQTLSHRLPWAEGNREDGYLWGLDNMICLLQGLAQS

2aqxA

0.62

17.66

1.55

EigenThreader

TISSTATLGFRIEGIKKEDGSVNRDFKKTKTREQVTEAFREFTKGNQNILIAYRDRLKAIRATLEISPFFKCHEVIGSSLLFIHDKKEQAKVWMIDFGKTTPLPEGQTLQHDVPWQEGNREDGYLSGLDNLIDILTEMSQG

2a98A

1.00

28.00

1.96

CNFpred

TMSSTSTLGFRIEGIKKADGTCNTNFKKTQALEQVTKVLEDFVDGDHVILQKYVACLEELREALEISPFFKTHEVVGSSLLFVHDHTGLAKVWMIDFGKTVALPDHQTLSHRLPWAEGNREDGYLWGLDNMICLLQGLAQS

2aqxA1

0.57

16.31

1.50

DEthreader

EISSTATLGFRIEGIKKEDGSVNRDFKKTKTREQVTEAFREFTKGNQNILIAYRDRLKAIRATLEISPFFKCHEVIGSSLLFIHDKKEQAKVWMIDFGKTTPLPEGQTLQHDVPWQGNRED-GYLSGLDNLIDILTEMSQG

(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	0.978

(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	2a98A	0.99	0.54	1.000	1.000	model1_2a98A.pdb.gz
2	2aqxA1	0.98	0.64	0.617	1.000	model1_2aqxA1.pdb.gz
3	1w2fA	0.97	0.83	0.617	1.000	model1_1w2fA.pdb.gz
4	4o4bB	0.80	2.04	0.228	0.901	model1_4o4bB.pdb.gz
5	2if8B	0.79	1.67	0.179	0.872	model1_2if8B.pdb.gz
6	4frfA	0.78	1.62	0.197	0.865	model1_4frfA.pdb.gz
7	3u48A	0.39	5.20	0.051	0.731	model1_3u48A.pdb.gz
8	1yrzA1	0.37	4.95	0.061	0.660	model1_1yrzA1.pdb.gz
9	1td6A	0.34	5.38	0.045	0.645	model1_1td6A.pdb.gz
10	1od0B	0.33	4.94	0.051	0.560	model1_1od0B.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:0003824	0.86	catalytic activity
GO:0016301	0.83	kinase activity
GO:0016773	0.73	phosphotransferase activity, alcohol group as acceptor
GO:0008440	0.72	inositol-1,4,5-trisphosphate 3-kinase 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	0.89	cellular process
GO:0044763	0.87	single-organism cellular process
GO:0008152	0.79	metabolic process
GO:0044710	0.77	single-organism metabolic process
GO:0065007	0.73	biological regulation
GO:0044281	0.73	small molecule metabolic process
GO:0071704	0.72	organic substance metabolic process
GO:0050789	0.72	regulation of biological process
GO:0044237	0.71	cellular metabolic process
GO:0050794	0.70	regulation of cellular process
GO:0019751	0.65	polyol metabolic process
GO:0019637	0.64	organophosphate metabolic process
GO:0006796	0.64	phosphate-containing compound metabolic process
GO:0043647	0.58	inositol phosphate metabolic 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	1.00	cell part
GO:0044424	0.94	intracellular part
GO:0044444	0.58	cytoplasmic part
GO:0005829	0.50	cytosol
GO:0044446	0.45	intracellular organelle part
GO:0044428	0.38	nuclear part
GO:0005654	0.35	nucleoplasm
GO:0016020	0.32	membrane
GO:0005737	0.31	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	0.126	1w2cA	0.976	0.75	0.617	1.000	2.7.1.127	81,93
2	0.060	3gvuA	0.423	4.43	0.092	0.674	2.7.10.2	NA
3	0.060	2welA	0.455	4.42	0.099	0.723	2.7.11.17	NA
4	0.060	2v7oA	0.465	4.35	0.132	0.731	2.7.11.17	NA
5	0.060	1i09A	0.457	4.27	0.099	0.709	2.7.11.26 2.7.1.37	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:

Click to view	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	2aqxB	0.974	0.63	0.621	0.993	0.67	MG	complex1.pdb.gz	77,79,96

	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.