D-I-TASSER Q2TBF2-D2

D-I-TASSER results for Q2TBF2-D2

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

Input Sequence in FASTA format

>Q2TBF2 (104 residues)
QLAQESARRYGSAVFRGCFRRPDNLSLALPVTAAMLNMSVDKCVDFCTEKEYPLAALAGT
ACHCGFPTTRFPLHDREDEQLCAQKCSAEEFESCGTPSYFIVYQ

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| QLAQESARRYGSAVFRGCFRRPDNLSLALPVTAAMLNMSVDKCVDFCTEKEYPLAALAGTACHCGFPTTRFPLHDREDEQLCAQKCSAEEFESCGTPSYFIVYQ
Prediction	CCCCCCCCCCCCSSSSSCSCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHCCCCSSSSSCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSC
Confidence	98888875668708964211799864345444567787999999999861994899977824487888876544578813287879999878899968043659
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| QLAQESARRYGSAVFRGCFRRPDNLSLALPVTAAMLNMSVDKCVDFCTEKEYPLAALAGTACHCGFPTTRFPLHDREDEQLCAQKCSAEEFESCGTPSYFIVYQ
Prediction	85455646534412030204457444443445444451235302520474603100211320101243544545443566445340523653303263223128
	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

                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCSSSSSCSCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHCCCCSSSSSCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSC
QLAQESARRYGSAVFRGCFRRPDNLSLALPVTAAMLNMSVDKCVDFCTEKEYPLAALAGTACHCGFPTTRFPLHDREDEQLCAQKCSAEEFESCGTPSYFIVYQ

5fwsA

0.14

0.12

4.25

1.17

DEthreader

----TA------PGNLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQ-R--FKFAGMEACFCGNNPDYWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA3

0.18

0.15

5.02

3.42

SPARKS-K

----------QMPGNLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQRFK---FAGMECFCGNNPD-YWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA3

0.16

0.13

4.48

1.37

MapAlign

-------------GNLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQRF---KFAGMEYACCGNNPDYWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA

0.12

4.12

1.44

CEthreader

YWKYCEIPACQMPGNLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQRFKFAGMESGYACFCGNNPDYWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA3

0.18

0.16

5.31

2.48

MUSTER

----------QMPGNLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQRFKFAGMEGYACFCGNNPD-YWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA3

0.19

0.16

5.27

3.60

HHsearch

----------QMPGNLGCYKDHGNP-PPLTGTKTSNKLTIQTCISFCRSQRF---KFAGMESFCGNNPDY-WKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA3

0.19

0.16

5.27

1.08

FFAS-3D

--------------NLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQRFKFAGMEGYACFCGNNPD-YWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA3

0.13

0.12

4.00

1.17

EigenThreader

------QM----PGNLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQRF--KFAGMEGYACFCGNPDYWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwwB

0.19

0.16

5.28

2.46

CNFpred

------------PGNLGCYKDHG-NPPPLTGTSKTSKLTIQTCISFCRSQRFKFAGMESYACFCGNNPDY-WKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

5fwsA3

0.15

0.12

4.23

1.17

DEthreader

------------PGNLGCYKDHGNPPPLTGTSKTSNKLTIQTCISFCRSQ-R--FKFAGMEACFCGNNPDYWKYGEAASTECNSVCFGDHTQPCGGDGRIILFD

(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	0.753

(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	5fwsA	0.83	1.28	0.134	0.894	model1_5fwsA.pdb.gz
2	6ryvA1	0.54	2.58	0.067	0.721	model1_6ryvA1.pdb.gz
3	4z80A	0.51	3.58	0.045	0.808	model1_4z80A.pdb.gz
4	4apmA1	0.51	3.34	0.102	0.760	model1_4apmA1.pdb.gz
5	2z8wA	0.50	3.45	0.080	0.769	model1_2z8wA.pdb.gz
6	1w81A	0.49	3.60	0.068	0.779	model1_1w81A.pdb.gz
7	3zldA3	0.48	3.45	0.053	0.721	model1_3zldA3.pdb.gz
8	2x2zA	0.47	3.54	0.099	0.721	model1_2x2zA.pdb.gz
9	3holA1	0.34	4.69	0.083	0.644	model1_3holA1.pdb.gz
10	4hs7A1	0.34	4.66	0.065	0.635	model1_4hs7A1.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:1901363	0.42	heterocyclic compound binding
GO:0097159	0.42	organic cyclic compound binding
GO:0003824	0.42	catalytic activity
GO:0004871	0.37	signal transducer activity
GO:0016740	0.34	transferase activity
GO:0004888	0.33	transmembrane signaling receptor activity
GO:0022892	0.30	substrate-specific transporter 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	0.91	cellular process
GO:0044699	0.89	single-organism process
GO:0044763	0.83	single-organism cellular process
GO:0007154	0.76	cell communication

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:0016020	0.98	membrane
GO:0044464	0.93	cell part
GO:0044424	0.81	intracellular part
GO:0044425	0.65	membrane part
GO:0016021	0.63	integral component of 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	3l60A	0.428	4.39	0.068	0.750	2.3.1.12	74
2	0.060	2o1bA	0.285	4.84	0.048	0.587	2.6.1.1	NA
3	0.060	1fg3A	0.388	5.06	0.098	0.788	2.6.1.9	NA
4	0.060	1e5mA	0.453	3.45	0.042	0.654	2.3.1.179	NA
5	0.060	1e5eA	0.447	4.35	0.030	0.827	4.4.1.11	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	0.02	1gmoF	0.481	3.06	0.127	0.654	0.54	UUU	complex1.pdb.gz	32,33,34,35,42,46
2	0.02	1gmoB	0.475	3.37	0.123	0.683	0.59	UUU	complex2.pdb.gz	44,46,47,58,59,65
3	0.01	2yioB	0.454	2.89	0.076	0.625	0.80	YIO	complex3.pdb.gz	30,59,63,65,72,100
4	0.01	2yipA	0.454	2.90	0.091	0.625	0.58	YIO	complex4.pdb.gz	57,59,65,67,102

	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.