D-I-TASSER Q9HBE4

D-I-TASSER results for Q9HBE4

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

Summary of the Protein

Uniprot ID: Q9HBE4
Protein Name: Interleukin-21
Gene Name: IL21

Input Sequence in FASTA format

>Q9HBE4 (162 residues)
MRSSPGNMERIVICLMVIFLGTLVHKSSSQGQDRHMIRMRQLIDIVDQLKNYVNDLVPEF
LPAPEDVETNCEWSAFSCFQKAQLKSANTGNNERIINVSIKKLKRKPPSTNAGRRQKHRL
TCPSCDSYEKKPPKEFLERFKSLLQKMIHQHLSSRTHGSEDS

Predicted Contact and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

D-I-TASSER simulation is guided by the consensus contact map (left figure) and distance map (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.

Information of Domain

No. of Domain	Domain	Domain Boundary	Length of Domain	Models of Domain	Sequence
1	Q9HBE4-D1	1-162	162		MRSSPGNMERIVICLMVIFLGTLVHKSSSQGQDRHMIRMRQLIDIVDQLKNYVNDLVPEFLPAPEDVETNCEWSAFSCFQKAQLKSANTGNNERIINVSIKKLKRKPPSTNAGRRQKHRLTCPSCDSYEKKPPKEFLERFKSLLQKMIHQHLSSRTHGSEDS

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.685

(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	2oqpA	0.69	2.37	0.940	0.821	model1_2oqpA.pdb.gz
2	2psmA	0.61	1.76	0.144	0.685	model1_2psmA.pdb.gz
3	4dkcA	0.59	3.30	0.081	0.753	model1_4dkcA.pdb.gz
4	2z3rO	0.59	2.50	0.193	0.704	model1_2z3rO.pdb.gz
5	2l3yA	0.57	3.65	0.056	0.759	model1_2l3yA.pdb.gz
6	4mhlA	0.55	3.91	0.122	0.735	model1_4mhlA.pdb.gz
7	2il6A	0.55	3.87	0.146	0.741	model1_2il6A.pdb.gz
8	2o26A	0.55	3.63	0.113	0.728	model1_2o26A.pdb.gz
9	1buyA	0.55	3.53	0.054	0.753	model1_1buyA.pdb.gz
10	1rw5A	0.55	3.62	0.058	0.741	model1_1rw5A.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:0005102	1.00	receptor binding
GO:0005134	0.97	interleukin-2 receptor 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:0048518	1.00	positive regulation of biological process
GO:0008284	0.99	positive regulation of cell proliferation
GO:0050671	0.98	positive regulation of lymphocyte proliferation
GO:0044763	0.98	single-organism cellular process
GO:0010604	0.98	positive regulation of macromolecule metabolic process
GO:0048469	0.97	cell maturation
GO:0045954	0.97	positive regulation of natural killer cell mediated cytotoxicity
GO:0045078	0.97	positive regulation of interferon-gamma biosynthetic process
GO:0042517	0.97	positive regulation of tyrosine phosphorylation of Stat3 protein
GO:0042511	0.97	positive regulation of tyrosine phosphorylation of Stat1 protein
GO:0042503	0.97	tyrosine phosphorylation of Stat3 protein
GO:0042102	0.97	positive regulation of T cell proliferation
GO:0032740	0.97	positive regulation of interleukin-17 production
GO:0030890	0.97	positive regulation of B cell proliferation
GO:0007165	0.70	signal transduction
GO:0050727	0.62	regulation of inflammatory response
GO:0034103	0.62	regulation of tissue remodeling
GO:0032103	0.62	positive regulation of response to external stimulus
GO:0050729	0.61	positive regulation of inflammatory response
GO:0034105	0.61	positive regulation of tissue remodeling

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:0005615	1.00	extracellular space
GO:0005576	1.00	extracellular region
GO:0044464	0.59	cell 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	2j5cB	0.458	5.07	0.021	0.772	4.2.3.-	NA
2	0.060	1gthA	0.454	5.35	0.071	0.778	1.3.1.2	NA
3	0.060	2ix6E	0.385	4.00	0.019	0.574	1.3.3.6	13
4	0.060	3mddA	0.473	4.13	0.083	0.741	1.3.99.3	NA
5	0.060	1bucB	0.477	3.92	0.078	0.716	1.3.99.2	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	0.01	3d9eC	0.446	4.26	0.022	0.704	0.44	N8C	complex1.pdb.gz	13,16,19,20

	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.