D-I-TASSER P42330

D-I-TASSER results for P42330

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

Summary of the Protein

Uniprot ID: P42330
Protein Name: Aldo-keto reductase family 1 member C3
Gene Name: AKR1C3

Input Sequence in FASTA format

>P42330 (323 residues)
MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQ
VGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPM
SLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKP
GLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPV
LCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLD
RNLHYFNSDSFASHPNYPYSDEY

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	P42330-D1	1-323	323		MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.959

(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	1q13A	0.98	1.02	0.764	0.997	model1_1q13A.pdb.gz
2	3g1rA	0.98	1.18	0.551	1.000	model1_3g1rA.pdb.gz
3	2pdmA	0.95	1.07	0.467	0.975	model1_2pdmA.pdb.gz
4	3o3rA	0.95	1.19	0.460	0.975	model1_3o3rA.pdb.gz
5	3fx4A	0.94	1.46	0.413	0.975	model1_3fx4A.pdb.gz
6	5ketA	0.93	1.41	0.394	0.966	model1_5ketA.pdb.gz
7	4hbkA	0.91	0.99	0.442	0.932	model1_4hbkA.pdb.gz
8	1sm9A	0.91	1.78	0.365	0.960	model1_1sm9A.pdb.gz
9	5z6tA	0.90	1.78	0.360	0.954	model1_5z6tA.pdb.gz
10	7s5fB	0.90	1.58	0.399	0.938	model1_7s5fB.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:0016491	0.99	oxidoreductase activity
GO:0016616	0.90	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0004033	0.64	aldo-keto reductase (NADP) 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:0008152	0.94	metabolic process
GO:0044699	0.93	single-organism process
GO:0044710	0.87	single-organism metabolic process
GO:0009987	0.85	cellular process
GO:0071704	0.84	organic substance metabolic process
GO:0044237	0.77	cellular metabolic process
GO:0044763	0.73	single-organism cellular process
GO:0044281	0.73	small molecule metabolic process
GO:0044238	0.73	primary metabolic process
GO:0006629	0.58	lipid metabolic process
GO:1901360	0.50	organic cyclic compound 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	0.98	cell part
GO:0044424	0.94	intracellular part
GO:0044444	0.84	cytoplasmic part
GO:0043226	0.68	organelle
GO:0043227	0.67	membrane-bounded organelle
GO:0005829	0.65	cytosol
GO:0043229	0.50	intracellular organelle

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	0.580	1frbA	0.949	1.16	0.457	0.975	1.1.1.21	10,17,47,78,80,108,110,161
2	0.511	2p5nA	0.980	1.11	0.718	0.997	1.1.1.-	50,55,84
3	0.498	1afsA	0.962	1.29	0.699	0.988	1.1.1.213 1.1.1.50	50,55,84
4	0.440	1xjbA	0.983	1.03	0.867	1.000	1.3.1.20 1.1.1.213	50,55,84
5	0.430	1q13A	0.980	1.02	0.764	0.997	1.1.1.189 1.1.1.149	50,55,84

	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	0.73	3cv6B	0.982	1.03	0.718	0.997	1.59	UUU	complex1.pdb.gz	22,23,24,25,50,54,55,117,118,166,167,190,216,217,218,219,220,221,222,224,227,236,253,269,270,271,272,273,276,279,280,306
2	0.65	1ry8B	0.979	0.64	0.997	0.988	1.15	RUT	complex2.pdb.gz	24,167,216,222,224,226,227,304,306,308,319
3	0.64	1s2cA	0.965	0.71	1.000	0.975	0.91	FLF	complex3.pdb.gz	24,55,117,167,216
4	0.63	1ry0A	0.981	0.59	0.997	0.988	1.00	PG2	complex4.pdb.gz	24,54,55,86,117,120,167,306
5	0.60	1ry0A	0.981	0.59	0.997	0.988	1.94	NAP	complex5.pdb.gz	22,23,24,50,55,84,117,166,167,190,216,217,219,221,222,236,253,268,269,270,271,272,276,279,280
6	0.57	1s2aA	0.963	0.78	1.000	0.975	1.20	UUU	complex6.pdb.gz	24,54,55,192,216,217,221,222,227,305,306
7	0.56	1zq5A	0.960	0.82	0.990	0.972	0.87	E04	complex7.pdb.gz	86,118,129,167,216,226,227,306
8	0.53	3ntyA	0.975	0.66	0.881	0.985	0.83	5P3	complex8.pdb.gz	24,54,55,117,222,227
9	0.51	1s2cA	0.965	0.71	1.000	0.975	1.86	FLF	complex9.pdb.gz	6,7,8,18,261,264,265,284
10	0.47	1xjb0	0.983	1.03	0.867	1.000	1.82	III	complex10.pdb.gz	6,7,8,9,15,77,204,207,210,284,285,287,288,289,290

	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.