D-I-TASSER P36268

D-I-TASSER results for P36268

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

Summary of the Protein

Uniprot ID: P36268
Protein Name: Inactive glutathione hydrolase 2
Gene Name: GGT2

Input Sequence in FASTA format

>P36268 (569 residues)
MKKKLVVLGLLAVVLVLVIVGLCLWLPSASKEPDNHVYTRAAMAADAKQCLEIGRDTLRD
GGSAVDAAIAALLCVGLMNAHSMGIGVGLFLTIYNSTTGKAEVINAREVAPRLAFASMFN
SSEQSQKGGLSVAVPGEIRGYELAHQRHGRLPWARLFQPSIQLARQGFPVGKGLAAVLEN
KRTVIEQQPVLWYVFCRDRKVLREGERLTLPRLADTYEMLAIEGAQAFYNGSLMAQIVKD
IQAAGGIVTAEDLNNYRAELIEHPLNISLGDAVLYMPSARLSGPVLALILNILKGYNFSR
ESVETPEQKGLTYHRIVEAFRFAYAKRTLLGDPKFVDVTEVVRNMTSEFFAAQLRSQISD
HTTHPISYYKPEFYTPDDGGTAHLSVVAEDGSAVSATSTINLYFGSKVCSPVSGILFNNE
WTTSALPAFTNEFGAPPSPANFIQPGKQPLLSMCLTIMVGQDGQVRMVVGAAGGTQITTD
TALAIIYNLWFGYDVKRAVEEPRLHNKLLPNVTTVERNIDQAVTAALETRHHHTQIASTF
IAVVQAIVRTAGGWAAALDSRKGGEPAGY

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	P36268-D1	1-282,372-471,543-569	409		MKKKLVVLGLLAVVLVLVIVGLCLWLPSASKEPDNHVYTRAAMAADAKQCLEIGRDTLRDGGSAVDAAIAALLCVGLMNAHSMGIGVGLFLTIYNSTTGKAEVINAREVAPRLAFASMFNSSEQSQKGGLSVAVPGEIRGYELAHQRHGRLPWARLFQPSIQLARQGFPVGKGLAAVLENKRTVIEQQPVLWYVFCRDRKVLREGERLTLPRLADTYEMLAIEGAQAFYNGSLMAQIVKDIQAAGGIVTAEDLNNYRAELIEHPLNISLGDAVLYMPSARLSEFYTPDDGGTAHLSVVAEDGSAVSATSTINLYFGSKVCSPVSGILFNNEWTTSALPAFTNEFGAPPSPANFIQPGKQPLLSMCLTIMVGQDGQVRMVVGAVVQAIVRTAGGWAAALDSRKGGEPAGY
2	P36268-D2	283-371,472-542	160		GPVLALILNILKGYNFSRESVETPEQKGLTYHRIVEAFRFAYAKRTLLGDPKFVDVTEVVRNMTSEFFAAQLRSQISDHTTHPISYYKPAGGTQITTDTALAIIYNLWFGYDVKRAVEEPRLHNKLLPNVTTVERNIDQAVTAALETRHHHTQIASTFIA

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8

(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	4y23A	0.81	2.69	0.265	0.859	model1_4y23A.pdb.gz
2	2nlzD	0.80	2.86	0.226	0.861	model1_2nlzD.pdb.gz
3	6j3aA	0.79	3.01	0.207	0.858	model1_6j3aA.pdb.gz
4	2e0wB	0.74	2.86	0.267	0.803	model1_2e0wB.pdb.gz
5	2i3oD	0.73	3.31	0.194	0.800	model1_2i3oD.pdb.gz
6	4gdxA	0.58	1.69	0.918	0.599	model1_4gdxA.pdb.gz
7	2v36A	0.57	2.10	0.260	0.594	model1_2v36A.pdb.gz
8	2nqoC	0.56	1.69	0.274	0.580	model1_2nqoC.pdb.gz
9	3ga9L	0.46	2.14	0.281	0.481	model1_3ga9L.pdb.gz
10	1lkxC	0.34	7.75	0.045	0.548	model1_1lkxC.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	1.00	catalytic activity
GO:0016755	0.97	transferase activity, transferring amino-acyl groups
GO:0003840	0.90	gamma-glutamyltransferase 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:0009987	0.97	cellular process
GO:0008152	0.85	metabolic process
GO:0044699	0.83	single-organism process
GO:0071704	0.82	organic substance metabolic process
GO:0044237	0.82	cellular metabolic process
GO:0034641	0.77	cellular nitrogen compound metabolic process
GO:1901564	0.76	organonitrogen compound metabolic process
GO:0044763	0.76	single-organism cellular process
GO:0006518	0.75	peptide metabolic process
GO:0006749	0.74	glutathione metabolic process
GO:0044710	0.63	single-organism metabolic process
GO:0044238	0.63	primary metabolic process
GO:0044281	0.61	small molecule metabolic process
GO:0019752	0.56	carboxylic acid metabolic process
GO:1901576	0.54	organic substance biosynthetic process
GO:0044249	0.54	cellular biosynthetic 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	0.99	cell part
GO:0044424	0.68	intracellular part
GO:0043226	0.65	organelle
GO:0043227	0.64	membrane-bounded organelle
GO:0044425	0.62	membrane part
GO:0016020	0.61	membrane
GO:0031224	0.60	intrinsic component of membrane
GO:0044459	0.59	plasma membrane part
GO:0031226	0.58	intrinsic component of plasma membrane
GO:0044421	0.56	extracellular region part
GO:0005886	0.56	plasma membrane
GO:0044444	0.50	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	0.129	2qm6C	0.561	1.75	0.271	0.580	2.3.2.2	85,108,213,216,228
2	0.060	2z8kC	0.569	1.81	0.290	0.587	2.3.2.2	65,68,143,149
3	0.060	2azdB	0.334	7.37	0.042	0.525	2.4.1.1	154
4	0.060	1q16A	0.337	7.46	0.035	0.534	1.7.99.4	NA
5	0.060	2je8B	0.322	7.24	0.043	0.499	3.2.1.25	123

	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	3ecqA	0.353	6.93	0.054	0.525	0.59	CA	complex1.pdb.gz	58,60,62,67
2	0.01	3bd7A	0.335	7.56	0.049	0.541	0.59	CKB	complex2.pdb.gz	388,390,391,392
3	0.01	3mylX	0.347	7.29	0.057	0.536	0.59	POP	complex3.pdb.gz	53,54,55,59,60,61,70
4	0.01	1l5qA	0.314	6.94	0.039	0.478	0.54	CFF	complex4.pdb.gz	54,57,61,62
5	0.01	3cejB	0.285	7.88	0.037	0.468	0.73	AVF	complex5.pdb.gz	55,56,61
6	0.01	3cemA	0.283	7.96	0.041	0.468	0.55	AVD	complex6.pdb.gz	53,55,61
7	0.01	1exvB	0.292	7.50	0.024	0.462	0.53	700	complex7.pdb.gz	57,59,70,74

	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.