D-I-TASSER Q6NT32

D-I-TASSER results for Q6NT32

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

Summary of the Protein

Uniprot ID: Q6NT32
Protein Name: Carboxylesterase 5A
Gene Name: CES5A

Input Sequence in FASTA format

>Q6NT32 (575 residues)
MSGNWVHPGQILIWAIWVLAAPTKGPSAEGPQRNTRLGWIQGKQVTVLGSPVPVNVFLGV
PFAAPPLGSLRFTNPQPASPWDNLREATSYPNLCLQNSEWLLLDQHMLKVHYPKFGVSED
CLYLNIYAPAHADTGSKLPVLVWFPGGAFKTGSASIFDGSALAAYEDVLVVVVQYRLGIF
GFFTTWDQHAPGNWAFKDQVAALSWVQKNIEFFGGDPSSVTIFGESAGAISVSSLILSPM
AKGLFHKAIMESGVAIIPYLEAHDYEKSEDLQVVAHFCGNNASDSEALLRCLRTKPSKEL
LTLSQKTKSFTRVVDGAFFPNEPLDLLSQKAFKAIPSIIGVNNHECGFLLPMKEAPEILS
GSNKSLALHLIQNILHIPPQYLHLVANEYFHDKHSLTEIRDSLLDLLGDVFFVVPALITA
RYHRDAGAPVYFYEFRHRPQCFEDTKPAFVKADHADEVRFVFGGAFLKGDIVMFEGATEE
EKLLSRKMMKYWATFARTGNPNGNDLSLWPAYNLTEQYLQLDLNMSLGQRLKEPRVDFWT
STIPLILSASDMLHSPLSSLTFLSLLQPFFFFCAP

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	Q6NT32-D1	1-336	336		MSGNWVHPGQILIWAIWVLAAPTKGPSAEGPQRNTRLGWIQGKQVTVLGSPVPVNVFLGVPFAAPPLGSLRFTNPQPASPWDNLREATSYPNLCLQNSEWLLLDQHMLKVHYPKFGVSEDCLYLNIYAPAHADTGSKLPVLVWFPGGAFKTGSASIFDGSALAAYEDVLVVVVQYRLGIFGFFTTWDQHAPGNWAFKDQVAALSWVQKNIEFFGGDPSSVTIFGESAGAISVSSLILSPMAKGLFHKAIMESGVAIIPYLEAHDYEKSEDLQVVAHFCGNNASDSEALLRCLRTKPSKELLTLSQKTKSFTRVVDGAFFPNEPLDLLSQKAFKAIP
2	Q6NT32-D2	337-575	239		SIIGVNNHECGFLLPMKEAPEILSGSNKSLALHLIQNILHIPPQYLHLVANEYFHDKHSLTEIRDSLLDLLGDVFFVVPALITARYHRDAGAPVYFYEFRHRPQCFEDTKPAFVKADHADEVRFVFGGAFLKGDIVMFEGATEEEKLLSRKMMKYWATFARTGNPNGNDLSLWPAYNLTEQYLQLDLNMSLGQRLKEPRVDFWTSTIPLILSASDMLHSPLSSLTFLSLLQPFFFFCAP

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.89

(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	1q83A	0.87	1.59	0.344	0.892	model1_1q83A.pdb.gz
2	5x61B	0.87	1.79	0.334	0.896	model1_5x61B.pdb.gz
3	3i6mA	0.87	1.55	0.357	0.890	model1_3i6mA.pdb.gz
4	6cqtA	0.86	1.58	0.350	0.890	model1_6cqtA.pdb.gz
5	4qwwA	0.86	1.56	0.349	0.887	model1_4qwwA.pdb.gz
6	2pm8A	0.86	1.70	0.350	0.885	model1_2pm8A.pdb.gz
7	1mx9D	0.85	2.17	0.455	0.890	model1_1mx9D.pdb.gz
8	1qo9A	0.85	2.04	0.290	0.887	model1_1qo9A.pdb.gz
9	2wqzA	0.85	2.53	0.340	0.901	model1_2wqzA.pdb.gz
10	1aknA	0.82	2.75	0.301	0.875	model1_1aknA.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:0016788	1.00	hydrolase activity, acting on ester bonds
GO:0052689	0.99	carboxylic ester hydrolase activity
GO:0043167	0.57	ion 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:0044699	0.99	single-organism process
GO:0009987	0.98	cellular process
GO:0044763	0.97	single-organism cellular process
GO:0071704	0.95	organic substance metabolic process
GO:0065007	0.95	biological regulation
GO:0044710	0.82	single-organism metabolic process
GO:0050789	0.78	regulation of biological process
GO:0022607	0.78	cellular component assembly
GO:0050794	0.77	regulation of cellular process
GO:0050804	0.76	modulation of synaptic transmission
GO:0007416	0.76	synapse assembly
GO:0007155	0.76	cell adhesion
GO:0044237	0.71	cellular metabolic process
GO:0006807	0.69	nitrogen compound metabolic process
GO:0065008	0.66	regulation of biological quality
GO:0009056	0.64	catabolic process
GO:0007158	0.64	neuron cell-cell adhesion
GO:1901575	0.63	organic substance catabolic process
GO:0044712	0.63	single-organism catabolic process
GO:0044248	0.63	cellular catabolic process
GO:0006581	0.62	acetylcholine catabolic process
GO:0043170	0.56	macromolecule metabolic process
GO:0001507	0.52	acetylcholine catabolic process in synaptic cleft
GO:0044281	0.50	small molecule 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:0005615	0.98	extracellular space
GO:0044464	0.64	cell part
GO:0044424	0.51	intracellular part
GO:0005576	0.50	extracellular region

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	0.454	1lpsA	0.767	2.88	0.266	0.831	3.1.1.3	59,61,65,75,118,120,152,155
2	0.279	1gz7C	0.772	2.69	0.266	0.837	3.1.1.3	NA
3	0.207	1maaD	0.869	1.59	0.346	0.896	3.1.1.7	NA
4	0.170	1f6wA	0.806	2.69	0.325	0.863	3.1.1.13 3.1.1.3	NA
5	0.166	1c7jA	0.756	2.78	0.338	0.814	3.1.1.-	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	0.36	1q84A	0.866	1.61	0.348	0.892	0.12	TZ4	complex1.pdb.gz	33,35,59,201,205
2	0.32	2ha6B	0.864	1.55	0.348	0.889	0.16	SCK	complex2.pdb.gz	42,58,60,61,125
3	0.32	2ha7A	0.865	1.64	0.348	0.892	0.14	BUA	complex3.pdb.gz	41,59,60
4	0.30	2y2vB	0.862	1.53	0.349	0.887	0.39	P15	complex4.pdb.gz	58,208,212
5	0.29	4a23A	0.864	1.63	0.351	0.890	0.20	C56	complex5.pdb.gz	209,210,212,213
6	0.29	2c0qB	0.864	1.56	0.350	0.889	0.17	NTJ	complex6.pdb.gz	125,126,209
7	0.29	2ha3A	0.868	1.67	0.349	0.896	0.13	CHT	complex7.pdb.gz	58,126,127
8	0.28	2xuiB	0.863	1.53	0.349	0.887	0.10	TZ5	complex8.pdb.gz	38,59,60,205,208
9	0.17	2xuiA	0.866	1.63	0.346	0.892	0.13	TZ5	complex9.pdb.gz	37,91,124,205,208
10	0.06	2c0pA	0.864	1.62	0.351	0.890	0.22	ATJ	complex10.pdb.gz	58,59,126

	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.