D-I-TASSER P22736

D-I-TASSER results for P22736

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

Summary of the Protein

Uniprot ID: P22736
Protein Name: Nuclear receptor subfamily 4 group A member 1
Gene Name: NR4A1

Input Sequence in FASTA format

>P22736 (598 residues)
MPCIQAQYGTPAPSPGPRDHLASDPLTPEFIKPTMDLASPEAAPAAPTALPSFSTFMDGY
TGEFDTFLYQLPGTVQPCSSASSSASSTSSSSATSPASASFKFEDFQVYGCYPGPLSGPV
DEALSSSGSDYYGSPCSAPSPSTPSFQPPQLSPWDGSFGHFSPSQTYEGLRAWTEQLPKA
SGPPQPPAFFSFSPPTGPSPSLAQSPLKLFPSQATHQLGEGESYSMPTAFPGLAPTSPHL
EGSGILDTPVTSTKARSGAPGGSEGRCAVCGDNASCQHYGVRTCEGCKGFFKRTVQKNAK
YICLANKDCPVDKRRRNRCQFCRFQKCLAVGMVKEVVRTDSLKGRRGRLPSKPKQPPDAS
PANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLSGSLEVIRKW
AEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFG
DWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVA
AVAGEPQPASCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF

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 AttentionPotential. 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	P22736-D1	1-150	150		MPCIQAQYGTPAPSPGPRDHLASDPLTPEFIKPTMDLASPEAAPAAPTALPSFSTFMDGYTGEFDTFLYQLPGTVQPCSSASSSASSTSSSSATSPASASFKFEDFQVYGCYPGPLSGPVDEALSSSGSDYYGSPCSAPSPSTPSFQPPQ
2	P22736-D2	151-358	208		LSPWDGSFGHFSPSQTYEGLRAWTEQLPKASGPPQPPAFFSFSPPTGPSPSLAQSPLKLFPSQATHQLGEGESYSMPTAFPGLAPTSPHLEGSGILDTPVTSTKARSGAPGGSEGRCAVCGDNASCQHYGVRTCEGCKGFFKRTVQKNAKYICLANKDCPVDKRRRNRCQFCRFQKCLAVGMVKEVVRTDSLKGRRGRLPSKPKQPPD
3	P22736-D3	359-598	240		ASPANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGEPQPASCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.4

(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 AttentionPotential, 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	1xdkB	0.37	2.22	0.297	0.395	model1_1xdkB.pdb.gz
2	4nqaB	0.37	2.87	0.167	0.401	model1_4nqaB.pdb.gz
3	1pq6B	0.37	2.34	0.254	0.393	model1_1pq6B.pdb.gz
4	6tntA	0.37	7.74	0.053	0.595	model1_6tntA.pdb.gz
5	3a40X	0.37	2.64	0.189	0.395	model1_3a40X.pdb.gz
6	1qkuA	0.37	2.04	0.227	0.385	model1_1qkuA.pdb.gz
7	1ovlE	0.37	1.98	0.635	0.385	model1_1ovlE.pdb.gz
8	1pduA	0.37	2.10	0.537	0.383	model1_1pduA.pdb.gz
9	2qw4A	0.37	1.80	0.943	0.380	model1_2qw4A.pdb.gz
10	6fzfA	0.36	2.43	0.214	0.386	model1_6fzfA.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:0003700	0.72	transcription factor activity, sequence-specific DNA binding
GO:0097159	0.70	organic cyclic compound binding
GO:0004871	0.67	signal transducer activity
GO:0000981	0.59	RNA polymerase II transcription factor activity, sequence-specific DNA binding
GO:1901363	0.58	heterocyclic compound binding
GO:0003676	0.55	nucleic acid binding
GO:0003677	0.53	DNA 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:0065007	0.88	biological regulation
GO:0050789	0.87	regulation of biological process
GO:0050794	0.78	regulation of cellular process
GO:0019222	0.76	regulation of metabolic process
GO:0060255	0.75	regulation of macromolecule metabolic process
GO:0010468	0.74	regulation of gene expression
GO:0048518	0.71	positive regulation of biological process
GO:0031323	0.68	regulation of cellular metabolic process
GO:0009987	0.68	cellular process
GO:0080090	0.67	regulation of primary metabolic process
GO:0009889	0.66	regulation of biosynthetic process
GO:2000112	0.65	regulation of cellular macromolecule biosynthetic process
GO:0051171	0.65	regulation of nitrogen compound metabolic process
GO:0010604	0.65	positive regulation of macromolecule metabolic process
GO:0044699	0.64	single-organism process
GO:0010628	0.64	positive regulation of gene expression
GO:0006355	0.64	regulation of transcription, DNA-templated
GO:0048522	0.61	positive regulation of cellular process
GO:0031325	0.56	positive regulation of cellular metabolic process
GO:0045935	0.55	positive regulation of nucleobase-containing compound metabolic process
GO:0031328	0.55	positive regulation of cellular biosynthetic process
GO:0010557	0.55	positive regulation of macromolecule biosynthetic process
GO:0045893	0.54	positive regulation of transcription, DNA-templated
GO:0050896	0.50	response to stimulus

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	0.99	intracellular part
GO:0043226	0.87	organelle
GO:0043231	0.86	intracellular membrane-bounded organelle
GO:0005634	0.85	nucleus
GO:0044422	0.56	organelle part
GO:0044446	0.55	intracellular organelle 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	3b9jI	0.124	5.23	0.030	0.161	1.17.1.4 1.17.3.2	NA
2	0.060	3b9jC	0.218	8.13	0.046	0.363	1.17.3.2 1.17.1.4	NA
3	0.060	1fo4A	0.259	8.48	0.040	0.448	1.17.1.4	NA
4	0.060	3hvlB	0.355	2.83	0.194	0.383	2.3.1.48	158,291
5	0.060	3eqlD	0.312	8.35	0.034	0.540	2.7.7.6	321,325,329

	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	0.18	3lbdA	0.372	2.03	0.322	0.390	0.17	REA	complex1.pdb.gz	270,290,293,317,331
2	0.17	1dkfB	0.357	2.17	0.294	0.375	0.19	BMS	complex2.pdb.gz	271,286,287,288,290,291
3	0.15	1pqcC	0.362	2.02	0.264	0.378	0.17	444	complex3.pdb.gz	273,286,287
4	0.15	3l0eA	0.370	2.67	0.261	0.395	0.15	G58	complex4.pdb.gz	189,289,290,293,302,303
5	0.14	2aclH	0.369	2.64	0.252	0.393	0.18	L05	complex5.pdb.gz	269,272,328,331,332
6	0.14	3kfcB	0.361	2.19	0.262	0.380	0.15	61X	complex6.pdb.gz	270,317,332,338
7	0.14	3o1eA	0.363	2.27	0.210	0.383	0.11	H97	complex7.pdb.gz	289,331,334,337
8	0.14	1exxA	0.371	2.09	0.323	0.388	0.15	961	complex8.pdb.gz	286,287,289,290,293,329
9	0.14	1rkgA	0.368	2.34	0.209	0.390	0.15	VD1	complex9.pdb.gz	272,287,290,328
10	0.12	1exaA	0.370	2.11	0.323	0.388	0.14	394	complex10.pdb.gz	284,287,290,316,330

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.