D-I-TASSER Q13133

D-I-TASSER results for Q13133

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

Summary of the Protein

Uniprot ID: Q13133
Protein Name: Oxysterols receptor LXR-alpha
Gene Name: NR1H3

Input Sequence in FASTA format

>Q13133 (447 residues)
MSLWLGAPVPDIPPDSAVELWKPGAQDASSQAQGGSSCILREEARMPHSAGGTAGVGLEA
AEPTALLTRAEPPSEPTEIRPQKRKKGPAPKMLGNELCSVCGDKASGFHYNVLSCEGCKG
FFRRSVIKGAHYICHSGGHCPMDTYMRRKCQECRLRKCRQAGMREECVLSEEQIRLKKLK
RQEEEQAHATSLPPRASSPPQILPQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPM
APDPHSREARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLL
ETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLI
AISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSV
HSEQVFALRLQDKKLPPLLSEIWDVHE

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	Q13133-D1	1-76	76		MSLWLGAPVPDIPPDSAVELWKPGAQDASSQAQGGSSCILREEARMPHSAGGTAGVGLEAAEPTALLTRAEPPSEP
2	Q13133-D2	77-447	371		TEIRPQKRKKGPAPKMLGNELCSVCGDKASGFHYNVLSCEGCKGFFRRSVIKGAHYICHSGGHCPMDTYMRRKCQECRLRKCRQAGMREECVLSEEQIRLKKLKRQEEEQAHATSLPPRASSPPQILPQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPMAPDPHSREARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.48

(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	4nqaB	0.78	1.59	0.736	0.805	model1_4nqaB.pdb.gz
2	1pq6B	0.53	1.07	0.768	0.539	model1_1pq6B.pdb.gz
3	3a40X	0.51	2.21	0.342	0.544	model1_3a40X.pdb.gz
4	2nxxE	0.50	1.97	0.429	0.521	model1_2nxxE.pdb.gz
5	1r1kD	0.50	1.85	0.378	0.521	model1_1r1kD.pdb.gz
6	1xvpD	0.50	2.21	0.291	0.530	model1_1xvpD.pdb.gz
7	3e00D	0.49	3.10	0.182	0.544	model1_3e00D.pdb.gz
8	6fzfA	0.49	2.57	0.258	0.523	model1_6fzfA.pdb.gz
9	3hvlB	0.49	2.58	0.267	0.523	model1_3hvlB.pdb.gz
10	1gwxB	0.49	2.65	0.248	0.526	model1_1gwxB.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:0097159	0.75	organic cyclic compound binding
GO:0003700	0.71	transcription factor activity, sequence-specific DNA binding
GO:0004871	0.69	signal transducer activity
GO:1901363	0.64	heterocyclic compound binding
GO:0003676	0.60	nucleic acid binding
GO:0003677	0.58	DNA binding
GO:0000981	0.58	RNA polymerase II transcription factor activity, sequence-specific DNA binding
GO:0098531	0.52	transcription factor activity, direct ligand regulated sequence-specific DNA binding
GO:0004879	0.51	RNA polymerase II transcription factor activity, ligand-activated sequence-specific 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	0.86	biological regulation
GO:0050789	0.85	regulation of biological process
GO:0050794	0.76	regulation of cellular process
GO:0019222	0.76	regulation of metabolic process
GO:0060255	0.74	regulation of macromolecule metabolic process
GO:0010468	0.72	regulation of gene expression
GO:0044699	0.70	single-organism process
GO:0009987	0.69	cellular process
GO:0080090	0.67	regulation of primary metabolic process
GO:0048518	0.67	positive regulation of biological process
GO:0031323	0.67	regulation of cellular metabolic process
GO:0010556	0.65	regulation of macromolecule biosynthetic process
GO:2000112	0.64	regulation of cellular macromolecule biosynthetic process
GO:0051171	0.64	regulation of nitrogen compound metabolic process
GO:0006355	0.63	regulation of transcription, DNA-templated
GO:0010604	0.62	positive regulation of macromolecule metabolic process
GO:0010628	0.60	positive regulation of gene expression
GO:0008152	0.59	metabolic process
GO:0048522	0.57	positive regulation of cellular process
GO:0031325	0.54	positive regulation of cellular metabolic process
GO:0045893	0.51	positive regulation of transcription, DNA-templated
GO:0071704	0.50	organic substance 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	0.99	intracellular part
GO:0043231	0.87	intracellular membrane-bounded organelle
GO:0005634	0.85	nucleus
GO:0044446	0.52	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	0.084	1u3rA	0.462	2.42	0.187	0.501	2.3.1.48	NA
2	0.067	3hvlB	0.487	2.58	0.267	0.523	2.3.1.48	NA
3	0.060	2pffD	0.351	7.46	0.032	0.597	2.3.1.86	NA
4	0.060	3dy5A	0.419	6.93	0.037	0.671	1.13.11.40 4.2.1.92	NA
5	0.060	2eabA	0.337	6.78	0.030	0.532	3.2.1.63	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	0.69	2aclD	0.531	1.12	0.979	0.541	0.21	L05	complex1.pdb.gz	101,161,162,163
2	0.69	3falB	0.525	0.93	0.987	0.532	0.20	LO2	complex2.pdb.gz	102,103,158,163
3	0.67	3fc6D	0.534	0.78	0.983	0.539	0.13	LX2	complex3.pdb.gz	114,118,121,157
4	0.58	1pq6A	0.513	0.95	0.776	0.519	0.16	965	complex4.pdb.gz	117,158,163
5	0.58	3kfcB	0.513	0.86	0.776	0.519	0.16	61X	complex5.pdb.gz	101,102,148,163
6	0.45	1pqcA	0.511	1.02	0.776	0.519	0.17	444	complex6.pdb.gz	108,117,163,167
7	0.34	3a40X	0.512	2.21	0.342	0.544	0.17	23R	complex7.pdb.gz	101,149,151,158,163
8	0.33	2hb7A	0.511	2.19	0.343	0.541	0.17	O1C	complex8.pdb.gz	96,116,158,163,167
9	0.28	3ipsA	0.494	1.02	1.000	0.501	0.15	O90	complex9.pdb.gz	118,121,122,125,132
10	0.21	2hbhA	0.496	1.95	0.376	0.521	0.13	XE4	complex10.pdb.gz	101,118,132,163

	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.