D-I-TASSER A0A0U1RRK4

D-I-TASSER results for A0A0U1RRK4

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

Summary of the Protein

Uniprot ID: A0A0U1RRK4
Protein Name: LBH domain-containing protein 2
Gene Name: LBHD2

Input Sequence in FASTA format

>A0A0U1RRK4 (108 residues)
MSTPRPAPPQPGAAEGAGGPEGKAVAGAWEKGPRLGQRLPSIVVEPSEADPVESGELRWP
LESAQRGPSQSRAAAAPSPSLPGEPGKAADNAGSECACSEDPAAPARG

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	A0A0U1RRK4-D1	1-108	108		MSTPRPAPPQPGAAEGAGGPEGKAVAGAWEKGPRLGQRLPSIVVEPSEADPVESGELRWPLESAQRGPSQSRAAAAPSPSLPGEPGKAADNAGSECACSEDPAAPARG

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.4692

(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	1914A	0.44	4.37	0.022	0.787	model1_1914A.pdb.gz
2	1txkA	0.44	4.59	0.059	0.806	model1_1txkA.pdb.gz
3	5wlcLH	0.44	4.56	0.020	0.824	model1_5wlcLH.pdb.gz
4	4plaA	0.44	5.16	0.050	0.917	model1_4plaA.pdb.gz
5	4hndA	0.43	5.01	0.090	0.870	model1_4hndA.pdb.gz
6	2rh1A	0.35	4.96	0.058	0.667	model1_2rh1A.pdb.gz
7	1cjaA	0.33	4.72	0.067	0.639	model1_1cjaA.pdb.gz
8	1e8oB	0.33	3.75	0.045	0.556	model1_1e8oB.pdb.gz
9	2w9jB	0.33	4.10	0.048	0.565	model1_2w9jB.pdb.gz
10	2h79A	0.32	4.93	0.034	0.639	model1_2h79A.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

./A0A0U1RRK4-D1/GOsearchresult_final_MF.svg

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0052742	0.36	phosphatidylinositol kinase activity
GO:0035639	0.36	purine ribonucleoside triphosphate binding
GO:0032559	0.36	adenyl ribonucleotide binding
GO:0032550	0.36	purine ribonucleoside binding
GO:0004553	0.36	hydrolase activity, hydrolyzing O-glycosyl compounds

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]

./A0A0U1RRK4-D1/GOsearchresult_final_BP.svg

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0044763	0.65	single-organism cellular process
GO:0030193	0.50	regulation of blood coagulation
GO:0010468	0.50	regulation of gene expression

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]

./A0A0U1RRK4-D1/GOsearchresult_final_CC.svg

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0043231	1.00	intracellular membrane-bounded organelle
GO:0005634	0.89	nucleus
GO:0044444	0.71	cytoplasmic 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	1wmdA	0.415	4.52	0.068	0.759	3.4.21.-	NA
2	0.060	1wndA	0.402	4.18	0.087	0.694	1.2.1.19	NA
3	0.060	3jz4A	0.402	4.15	0.064	0.713	1.2.1.16	NA
4	0.060	3eqoA	0.378	5.00	0.011	0.778	3.2.1.58	NA
5	0.060	3ifgA	0.405	4.21	0.054	0.713	1.2.1.16	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	0.01	2woxA	0.413	4.27	0.043	0.713	0.11	NDP	complex1.pdb.gz	28,29,64,65,67
2	0.01	2wmeD	0.405	4.12	0.029	0.694	0.23	NAP	complex2.pdb.gz	12,14,16,18,42,48
3	0.01	2woxC	0.414	4.37	0.043	0.722	0.30	7PE	complex3.pdb.gz	19,43,45,46
4	0.01	2vesA	0.418	4.38	0.069	0.750	0.11	GVR	complex4.pdb.gz	8,79,95
5	0.01	1ky8A	0.420	4.09	0.106	0.713	0.11	NAP	complex5.pdb.gz	62,80,81
6	0.01	1uxuA	0.419	4.11	0.106	0.713	0.14	NAP	complex6.pdb.gz	62,64,65
7	0.01	2wmeE	0.410	4.18	0.052	0.694	0.28	NAP	complex7.pdb.gz	13,14,18,20,51
8	0.01	3qdeA	0.416	4.73	0.044	0.787	0.17	UUU	complex8.pdb.gz	18,22,24
9	0.01	2woxB	0.414	4.37	0.043	0.722	0.15	7PE	complex9.pdb.gz	27,38,39,40,46
10	0.01	3nzkA	0.414	4.38	0.059	0.750	0.14	C90	complex10.pdb.gz	19,79,94

	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.