D-I-TASSER Q9UNI1

D-I-TASSER results for Q9UNI1

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

Summary of the Protein

Uniprot ID: Q9UNI1
Protein Name: Chymotrypsin-like elastase family member 1
Gene Name: CELA1

Input Sequence in FASTA format

>Q9UNI1 (258 residues)
MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT
AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS
VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS
YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV
FTQVSAYISWINNVIASN

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	Q9UNI1-D1	1-258	258		MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMTAAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQSVTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSSYWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTVFTQVSAYISWINNVIASN

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.9048

(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	1eatA	0.93	0.44	0.887	0.930	model1_1eatA.pdb.gz
2	1bruP	0.92	0.71	0.579	0.930	model1_1bruP.pdb.gz
3	2vntC	0.91	1.78	0.290	0.961	model1_2vntC.pdb.gz
4	1eltA	0.91	0.55	0.682	0.915	model1_1eltA.pdb.gz
5	1a5iA	0.90	1.80	0.298	0.961	model1_1a5iA.pdb.gz
6	1pytD	0.90	2.09	0.504	0.961	model1_1pytD.pdb.gz
7	1z8gA	0.90	1.44	0.351	0.938	model1_1z8gA.pdb.gz
8	1jwtA	0.89	1.75	0.287	0.954	model1_1jwtA.pdb.gz
9	1pytC	0.89	1.51	0.514	0.926	model1_1pytC.pdb.gz
10	1cgiE	0.88	2.12	0.369	0.946	model1_1cgiE.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	0.98	catalytic activity
GO:0070011	0.97	peptidase activity, acting on L-amino acid peptides
GO:0008236	0.93	serine-type peptidase activity
GO:0004175	0.86	endopeptidase activity
GO:0004252	0.82	serine-type endopeptidase 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	0.92	metabolic process
GO:0071704	0.91	organic substance metabolic process
GO:0044238	0.91	primary metabolic process
GO:0043170	0.89	macromolecule metabolic process
GO:0019538	0.88	protein metabolic process
GO:0006508	0.86	proteolysis
GO:0044699	0.64	single-organism process
GO:0009987	0.58	cellular process
GO:0065007	0.57	biological regulation
GO:0050789	0.52	regulation of biological 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	0.75	cell part
GO:0044424	0.64	intracellular part
GO:0044421	0.61	extracellular region part
GO:0005615	0.52	extracellular space

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	0.673	1eltA	0.896	0.53	0.682	0.903	3.4.21.36	61,106
2	0.594	1trnA	0.832	1.07	0.376	0.857	3.4.21.4	63,111,202,204,205
3	0.588	1npmA	0.821	1.25	0.345	0.853	3.4.21.118	222
4	0.576	2eekA	0.807	1.53	0.374	0.841	3.4.21.4	63,111,202,204,205
5	0.561	1avwA	0.834	1.02	0.385	0.857	3.4.21.4	63,111,202,204,205

	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	0.89	4estE	0.926	0.41	0.887	0.930	1.84	III	complex1.pdb.gz	46,47,48,63,202,203,204,205,206,224,225,226,227,228,229
2	0.89	9estA	0.926	0.42	0.887	0.930	1.87	IBR	complex2.pdb.gz	47,48,63,64,203,204,206
3	0.88	2fogA	0.925	0.47	0.887	0.930	1.69	ETF	complex3.pdb.gz	202,203,206,224,225,226,227
4	0.88	2v35A	0.924	0.48	0.892	0.930	1.78	J54	complex4.pdb.gz	155,156,202,203,204,206,225,227,228,232
5	0.81	1elfA	0.926	0.42	0.887	0.930	1.82	UUU	complex5.pdb.gz	46,47,48,63,152,157,159,203,204,205,206
6	0.76	1bruP	0.918	0.71	0.579	0.930	1.60	1NB	complex6.pdb.gz	63,201,202,203,204,205,206,224,225
7	0.62	1gjdB	0.874	1.36	0.311	0.911	1.35	136	complex7.pdb.gz	47,48,200,201,202,203,204,206,224,226,227,228,231,232,233,237,238,239
8	0.61	3kidU	0.859	1.17	0.306	0.888	1.48	2BS	complex8.pdb.gz	201,203,206,224,227,231,232
9	0.55	1okxB	0.921	0.60	0.887	0.930	1.57	III	complex9.pdb.gz	152,156,203,230
10	0.47	1f92A	0.882	1.37	0.312	0.919	1.27	UUU	complex10.pdb.gz	63,101,200,201,202,203,204,206,224,226,227,239

	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.