D-I-TASSER P14091

D-I-TASSER results for P14091

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

Summary of the Protein

Uniprot ID: P14091
Protein Name: Cathepsin E
Gene Name: CTSE

Input Sequence in FASTA format

>P14091 (396 residues)
MKTLLLLLLVLLELGEAQGSLHRVPLRRHPSLKKKLRARSQLSEFWKSHNLDMIQFTESC
SMDQSAKEPLINYLDMEYFGTISIGSPPQNFTVIFDTGSSNLWVPSVYCTSPACKTHSRF
QPSQSSTYSQPGQSFSIQYGTGSLSGIIGADQVSVEGLTVVGQQFGESVTEPGQTFVDAE
FDGILGLGYPSLAVGGVTPVFDNMMAQNLVDLPMFSVYMSSNPEGGAGSELIFGGYDHSH
FSGSLNWVPVTKQAYWQIALDNIQVGGTVMFCSEGCQAIVDTGTSLITGPSDKIKQLQNA
IGAAPVDGEYAVECANLNVMPDVTFTINGVPYTLSPTAYTLLDFVDGMQFCSSGFQGLDI
HPPAGPLWILGDVFIRQFYSVFDRGNNRVGLAPAVP

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	P14091-D1	1-26,212-396	211		MKTLLLLLLVLLELGEAQGSLHRVPLLPMFSVYMSSNPEGGAGSELIFGGYDHSHFSGSLNWVPVTKQAYWQIALDNIQVGGTVMFCSEGCQAIVDTGTSLITGPSDKIKQLQNAIGAAPVDGEYAVECANLNVMPDVTFTINGVPYTLSPTAYTLLDFVDGMQFCSSGFQGLDIHPPAGPLWILGDVFIRQFYSVFDRGNNRVGLAPAVP
2	P14091-D2	27-211	185		RRHPSLKKKLRARSQLSEFWKSHNLDMIQFTESCSMDQSAKEPLINYLDMEYFGTISIGSPPQNFTVIFDTGSSNLWVPSVYCTSPACKTHSRFQPSQSSTYSQPGQSFSIQYGTGSLSGIIGADQVSVEGLTVVGQQFGESVTEPGQTFVDAEFDGILGLGYPSLAVGGVTPVFDNMMAQNLVD

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.861

(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	2psgA	0.86	2.29	0.534	0.914	model1_2psgA.pdb.gz
2	1qdmA	0.83	2.07	0.471	0.871	model1_1qdmA.pdb.gz
3	5ux4A	0.81	1.22	0.503	0.833	model1_5ux4A.pdb.gz
4	1tzsA	0.81	0.64	0.997	0.813	model1_1tzsA.pdb.gz
5	1dp5A	0.80	1.57	0.443	0.826	model1_1dp5A.pdb.gz
6	2v0zC	0.79	2.09	0.390	0.838	model1_2v0zC.pdb.gz
7	5nfgA	0.79	1.88	0.432	0.831	model1_5nfgA.pdb.gz
8	4aa8A	0.79	1.29	0.547	0.813	model1_4aa8A.pdb.gz
9	1am5A	0.79	1.44	0.503	0.818	model1_1am5A.pdb.gz
10	5mktA	0.79	1.54	0.442	0.816	model1_5mktA.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:0004175	1.00	endopeptidase activity
GO:0004190	0.98	aspartic-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:0071704	0.98	organic substance metabolic process
GO:0019538	0.97	protein metabolic process
GO:0006508	0.95	proteolysis
GO:0030163	0.93	protein catabolic process
GO:0009987	0.50	cellular 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	0.96	intracellular part
GO:0043227	0.94	membrane-bounded organelle
GO:0044444	0.93	cytoplasmic part
GO:0043231	0.91	intracellular membrane-bounded organelle
GO:0005773	0.80	vacuole
GO:0000323	0.62	lytic vacuole
GO:0005764	0.59	lysosome
GO:0044421	0.57	extracellular region part
GO:0005615	0.50	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	0.615	1lyaB	0.587	1.46	0.512	0.606	3.4.23.5	281
2	0.602	1cmsA	0.790	1.41	0.547	0.813	3.4.23.4	96,97,99,139,281,282,284
3	0.571	2ikoA	0.795	2.08	0.395	0.838	3.4.23.15	96,97,99,139,281,282
4	0.567	1ibqA	0.731	2.36	0.289	0.795	3.4.23.18	96,97,99,139,281,282,284
5	0.545	1aptE	0.739	2.27	0.283	0.795	3.4.23.20	96,97,99,139,281,282,284

	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	1psaB	0.802	1.21	0.563	0.821	1.55	0ZL	complex1.pdb.gz	94,96,98,139,140,175,181,255,279,281,283,284,285,358,369
2	0.67	2v11C	0.790	1.98	0.396	0.831	1.35	C80	complex2.pdb.gz	76,77,78,94,96,98,99,100,139,140,179,181,192,281,282,283,284,285
3	0.66	3g70B	0.802	1.66	0.391	0.833	1.25	A5T	complex3.pdb.gz	77,94,96,98,99,103,117,137,139,176,179,181,182,184,281,283
4	0.65	2g24A	0.786	1.90	0.404	0.823	1.35	7IG	complex4.pdb.gz	94,96,139,140,176,178,181,184,281,283
5	0.64	2v10O	0.794	1.54	0.398	0.823	1.35	C61	complex5.pdb.gz	77,78,94,96,98,138,139,140,184,194,219,279,281,282,283
6	0.63	2g20A	0.786	2.00	0.401	0.828	1.03	L1A	complex6.pdb.gz	77,96,98,139,140,176,178,179,181,184,281,283,284,285,286,288,356,358,360,369
7	0.52	3oqkB	0.803	1.65	0.393	0.833	1.23	S52	complex7.pdb.gz	77,96,139,184,281,283,285
8	0.49	1tzsA	0.807	0.64	0.997	0.813	1.94	III	complex8.pdb.gz	78,79,95,155,156,158,211,226,229,230,231,232,233,235,237
9	0.48	3oqfB	0.805	1.87	0.393	0.838	0.81	S51	complex9.pdb.gz	77,96,139,184
10	0.44	2bksB	0.790	1.66	0.404	0.821	1.35	PZ1	complex10.pdb.gz	76,77,78,96,98,103,105,117,139,144,168,171,181,182,183,184,281,283,285

	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.