D-I-TASSER Q96IY4

D-I-TASSER results for Q96IY4

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

Summary of the Protein

Uniprot ID: Q96IY4
Protein Name: Carboxypeptidase B2
Gene Name: CPB2

Input Sequence in FASTA format

>Q96IY4 (423 residues)
MKLCSLAVLVPIVLFCEQHVFAFQSGQVLAALPRTSRQVQVLQNLTTTYEIVLWQPVTAD
LIVKKKQVHFFVNASDVDNVKAHLNVSGIPCSVLLADVEDLIQQQISNDTVSPRASASYY
EQYHSLNEIYSWIEFITERHPDMLTKIHIGSSFEKYPLYVLKVSGKEQAAKNAIWIDCGI
HAREWISPAFCLWFIGHITQFYGIIGQYTNLLRLVDFYVMPVVNVDGYDYSWKKNRMWRK
NRSFYANNHCIGTDLNRNFASKHWCEEGASSSSCSETYCGLYPESEPEVKAVASFLRRNI
NQIKAYISMHSYSQHIVFPYSYTRSKSKDHEELSLVASEAVRAIEKISKNTRYTHGHGSE
TLYLAPGGGDDWIYDLGIKYSFTIELRDTGTYGFLLPERYIKPTCREAFAAVSKIAWHVI
RNV

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	Q96IY4-D1	1-108	108		MKLCSLAVLVPIVLFCEQHVFAFQSGQVLAALPRTSRQVQVLQNLTTTYEIVLWQPVTADLIVKKKQVHFFVNASDVDNVKAHLNVSGIPCSVLLADVEDLIQQQISN
2	Q96IY4-D2	109-423	315		DTVSPRASASYYEQYHSLNEIYSWIEFITERHPDMLTKIHIGSSFEKYPLYVLKVSGKEQAAKNAIWIDCGIHAREWISPAFCLWFIGHITQFYGIIGQYTNLLRLVDFYVMPVVNVDGYDYSWKKNRMWRKNRSFYANNHCIGTDLNRNFASKHWCEEGASSSSCSETYCGLYPESEPEVKAVASFLRRNINQIKAYISMHSYSQHIVFPYSYTRSKSKDHEELSLVASEAVRAIEKISKNTRYTHGHGSETLYLAPGGGDDWIYDLGIKYSFTIELRDTGTYGFLLPERYIKPTCREAFAAVSKIAWHVIRNV

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.93

(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	3d67A	0.94	0.71	0.993	0.948	model1_3d67A.pdb.gz
2	1kwmA	0.90	1.96	0.410	0.941	model1_1kwmA.pdb.gz
3	2boaA	0.87	2.26	0.374	0.936	model1_2boaA.pdb.gz
4	1ayeA	0.87	2.18	0.391	0.931	model1_1ayeA.pdb.gz
5	1pcaA	0.87	2.22	0.385	0.934	model1_1pcaA.pdb.gz
6	1jqgA	0.82	3.19	0.231	0.922	model1_1jqgA.pdb.gz
7	5mrvA	0.71	1.27	0.454	0.723	model1_5mrvA.pdb.gz
8	2c1cA	0.68	1.59	0.332	0.712	model1_2c1cA.pdb.gz
9	1obrA	0.68	1.82	0.306	0.712	model1_1obrA.pdb.gz
10	7eqxC	0.68	1.57	0.322	0.705	model1_7eqxC.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:0004181	1.00	metallocarboxypeptidase 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:0065007	0.70	biological regulation
GO:0050789	0.67	regulation of biological process
GO:0009987	0.64	cellular process
GO:0008152	0.63	metabolic process
GO:0071704	0.59	organic substance metabolic process
GO:0048583	0.58	regulation of response to stimulus
GO:0044238	0.58	primary metabolic process
GO:0065008	0.57	regulation of biological quality
GO:0043170	0.56	macromolecule metabolic process
GO:0080134	0.55	regulation of response to stress
GO:0048519	0.55	negative regulation of biological process
GO:0032101	0.55	regulation of response to external stimulus
GO:0051239	0.54	regulation of multicellular organismal process
GO:0019538	0.53	protein metabolic process
GO:0030193	0.52	regulation of blood coagulation
GO:0050819	0.50	negative regulation of coagulation
GO:0048585	0.50	negative regulation of response to stimulus

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	1.00	extracellular space
GO:0044464	0.57	cell 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	0.615	2c1cA	0.685	1.59	0.332	0.712	3.4.17.2	180
2	0.484	1cpbB	0.450	2.43	0.523	0.480	3.4.17.2	239,385
3	0.232	3dgvA	0.926	0.81	0.778	0.936	3.4.17.20	NA
4	0.214	1kwmA	0.884	1.96	0.408	0.929	3.4.17.2	NA
5	0.213	1nsaA	0.876	1.93	0.413	0.922	3.4.17.2	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	0.85	3d67B	0.939	0.75	0.993	0.948	0.97	GEM	complex1.pdb.gz	181,184,239,256,257,310,385
2	0.52	2pjbA	0.707	0.99	0.484	0.719	1.48	983	complex2.pdb.gz	181,183,184,239,256,257,268,310,311,312,313,317,321,362,363,364,365,370,383,385,394
3	0.48	3fx6A	0.704	1.40	0.436	0.726	1.50	BPX	complex3.pdb.gz	181,183,184,239,256,257,310,358,363,383,385,394
4	0.45	3cpaA	0.704	1.39	0.433	0.726	1.09	UUU	complex4.pdb.gz	181,184,256,257,363,365,368,371,385
5	0.27	1zli0	0.709	1.02	0.485	0.721	1.52	III	complex5.pdb.gz	183,184,185,232,233,234,235,236,237,239,268,275,276,277,310,311,312,313,361,362,363,364,385,394,395
6	0.07	4cpa0	0.704	1.40	0.433	0.726	0.82	III	complex6.pdb.gz	183,184,237,239,277

	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.