D-I-TASSER P14550

D-I-TASSER results for P14550

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

Summary of the Protein

Uniprot ID: P14550
Protein Name: Aldo-keto reductase family 1 member A1
Gene Name: AKR1A1

Input Sequence in FASTA format

>P14550 (325 residues)
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEAL
KEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFER
GDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRP
AVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEK
YGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIV
PMLTVDGKRVPRDAGHPLYPFNDPY

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	P14550-D1	1-18,182-325	162		MAASCVLLHTGQKMPLIGVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY
2	P14550-D2	19-181	163		LGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPA

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.977

(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	3fx4A	0.97	1.36	0.938	0.997	model1_3fx4A.pdb.gz
2	3o3rA	0.94	1.28	0.482	0.963	model1_3o3rA.pdb.gz
3	2pdmA	0.94	1.31	0.514	0.963	model1_2pdmA.pdb.gz
4	3g1rA	0.93	1.51	0.435	0.969	model1_3g1rA.pdb.gz
5	1q13A	0.93	1.59	0.416	0.969	model1_1q13A.pdb.gz
6	5ketA	0.93	1.64	0.436	0.966	model1_5ketA.pdb.gz
7	4hbkA	0.91	1.14	0.482	0.926	model1_4hbkA.pdb.gz
8	1sm9A	0.90	1.81	0.401	0.951	model1_1sm9A.pdb.gz
9	7s5fB	0.90	1.60	0.401	0.935	model1_7s5fB.pdb.gz
10	3h7uA	0.90	1.75	0.428	0.942	model1_3h7uA.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:0003824	0.97	catalytic activity
GO:0016491	0.96	oxidoreductase activity
GO:0016616	0.87	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0004033	0.63	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:0044699	0.93	single-organism process
GO:0008152	0.92	metabolic process
GO:0009987	0.85	cellular process
GO:0044710	0.84	single-organism metabolic process
GO:0071704	0.81	organic substance metabolic process
GO:0044237	0.74	cellular metabolic process
GO:0044281	0.71	small molecule metabolic process
GO:0044763	0.70	single-organism cellular process
GO:0044238	0.65	primary 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	0.93	intracellular part
GO:0044444	0.84	cytoplasmic part
GO:0043226	0.65	organelle
GO:0005829	0.65	cytosol
GO:0043227	0.63	membrane-bounded 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	0.684	1zuaX	0.934	1.62	0.502	0.969	1.1.1.-	45,50,80,113
2	0.597	1frbA	0.934	1.35	0.505	0.963	1.1.1.21	8,10,15,42,76,104,106
3	0.462	1q5mA	0.932	1.61	0.419	0.969	1.1.1.149 1.1.1.189	NA
4	0.346	1og6C	0.733	2.74	0.206	0.825	1.-.-.-	20,50,186,211,213,218,247,264
5	0.311	1el3A	0.937	1.36	0.510	0.966	1.1.1.21	44

	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	0.76	3h4gA	0.966	1.12	0.938	0.982	1.38	FID	complex1.pdb.gz	22,49,50,113,114,299,300,301
2	0.69	1az1A	0.934	1.26	0.506	0.960	1.23	ALR	complex2.pdb.gz	22,50,113,114,298
3	0.67	3cv7A	0.964	1.33	0.935	0.988	1.77	NAP	complex3.pdb.gz	20,21,22,45,50,80,113,162,163,184,210,211,212,213,215,217,246,261,262,263,264,265,266,269,272,273
4	0.60	3burA	0.935	1.48	0.435	0.969	1.02	TES	complex4.pdb.gz	22,49,82,216,217,299
5	0.47	1ekoA	0.935	1.32	0.521	0.963	1.03	I84	complex5.pdb.gz	22,49,50,82,113,114,125,299,301
6	0.45	2pdiA	0.935	1.31	0.511	0.963	0.85	ZST	complex6.pdb.gz	22,50,82,113,114,319,320
7	0.43	3casB	0.934	1.50	0.435	0.969	0.87	ASD	complex7.pdb.gz	22,50,82
8	0.32	2nvdA	0.935	1.31	0.511	0.963	1.74	ITB	complex8.pdb.gz	4,5,13,42,73,74
9	0.31	2j8tA	0.938	1.32	0.510	0.966	1.53	FLC	complex9.pdb.gz	51,52,53,54,55,97,101
10	0.25	2fzbA	0.936	1.38	0.510	0.966	1.11	TOL	complex10.pdb.gz	22,23,24,25,48

	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.