D-I-TASSER P50897

D-I-TASSER results for P50897

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

Summary of the Protein

Uniprot ID: P50897
Protein Name: Palmitoyl-protein thioesterase 1
Gene Name: PPT1

Input Sequence in FASTA format

>P50897 (306 residues)
MASPGCLWLLAVALLPWTCASRALQHLDPPAPLPLVIWHGMGDSCCNPLSMGAIKKMVEK
KIPGIYVLSLEIGKTLMEDVENSFFLNVNSQVTTVCQALAKDPKLQQGYNAMGFSQGGQF
LRAVAQRCPSPPMINLISVGGQHQGVFGLPRCPGESSHICDFIRKTLNAGAYSKVVQERL
VQAEYWHDPIKEDVYRNHSIFLADINQERGINESYKKNLMALKKFVMVKFLNDSIVDPVD
SEWFGFYRSGQAKETIPLQETSLYTQDRLGLKEMDNAGQLVFLATEGDHLQLSEEWFYAH
IIPFLG

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	P50897-D1	1-306	306		MASPGCLWLLAVALLPWTCASRALQHLDPPAPLPLVIWHGMGDSCCNPLSMGAIKKMVEKKIPGIYVLSLEIGKTLMEDVENSFFLNVNSQVTTVCQALAKDPKLQQGYNAMGFSQGGQFLRAVAQRCPSPPMINLISVGGQHQGVFGLPRCPGESSHICDFIRKTLNAGAYSKVVQERLVQAEYWHDPIKEDVYRNHSIFLADINQERGINESYKKNLMALKKFVMVKFLNDSIVDPVDSEWFGFYRSGQAKETIPLQETSLYTQDRLGLKEMDNAGQLVFLATEGDHLQLSEEWFYAHIIPFLG

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.927

(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	1exwA	0.86	1.61	0.903	0.879	model1_1exwA.pdb.gz
2	1pjaA	0.79	2.08	0.272	0.853	model1_1pjaA.pdb.gz
3	5h6bA	0.61	3.01	0.112	0.693	model1_5h6bA.pdb.gz
4	4zwnA	0.60	3.58	0.080	0.722	model1_4zwnA.pdb.gz
5	7v3kA	0.60	3.45	0.131	0.703	model1_7v3kA.pdb.gz
6	7dbiA	0.59	4.57	0.098	0.774	model1_7dbiA.pdb.gz
7	2z5gA	0.59	4.23	0.126	0.761	model1_2z5gA.pdb.gz
8	4x90A	0.59	3.95	0.123	0.745	model1_4x90A.pdb.gz
9	5ah1A	0.59	4.25	0.090	0.758	model1_5ah1A.pdb.gz
10	3pf8A	0.56	3.62	0.101	0.680	model1_3pf8A.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:0016790	1.00	thiolester hydrolase activity
GO:0008474	0.63	palmitoyl-(protein) hydrolase 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	0.97	organic substance metabolic process
GO:0009987	0.97	cellular process
GO:0006810	0.97	transport
GO:0044237	0.96	cellular metabolic process
GO:0043170	0.96	macromolecule metabolic process
GO:0044260	0.95	cellular macromolecule metabolic process
GO:0044238	0.95	primary metabolic process
GO:0043412	0.95	macromolecule modification
GO:0098734	0.94	macromolecule depalmitoylation
GO:0006464	0.94	cellular protein modification process
GO:0006897	0.93	endocytosis
GO:0002084	0.93	protein depalmitoylation
GO:0006898	0.87	receptor-mediated endocytosis
GO:0044699	0.74	single-organism process
GO:0044763	0.68	single-organism cellular process
GO:0032502	0.54	developmental process
GO:0048856	0.53	anatomical structure development
GO:0007399	0.51	nervous system development

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:0043231	1.00	intracellular membrane-bounded organelle
GO:0044444	0.92	cytoplasmic part
GO:0005764	0.86	lysosome

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	0.665	1eh5A	0.855	1.59	0.903	0.879	3.1.2.22	41,115,116,233,289
2	0.326	3cn7A	0.510	2.80	0.126	0.578	3.1.1.1	115,116,233
3	0.108	1pjaA	0.793	2.08	0.272	0.853	3.1.2.22	115,116,233,289
4	0.067	1i6wB	0.475	2.78	0.127	0.539	3.1.1.3	115
5	0.067	1fj2A	0.519	3.07	0.109	0.601	3.1.4.39	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	0.73	1exwA	0.855	1.61	0.903	0.879	1.75	HDS	complex1.pdb.gz	40,41,115,116,142,149,170,171,180,182,185,186
2	0.15	3dltA	0.575	3.36	0.127	0.686	0.91	BUA	complex2.pdb.gz	40,41,114,115,116,149,236,289
3	0.11	3icwA	0.546	3.01	0.108	0.627	0.82	MHH	complex3.pdb.gz	41,115,116,289
4	0.09	3hjuA	0.574	3.22	0.094	0.673	0.94	GOL	complex4.pdb.gz	40,41,43,114,290
5	0.05	1lbtA	0.562	3.20	0.105	0.654	0.90	T80	complex5.pdb.gz	41,115,116,142,146,148,185,234,235,289

	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.