D-I-TASSER Q13492

D-I-TASSER results for Q13492

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

Summary of the Protein

Uniprot ID: Q13492
Protein Name: Phosphatidylinositol-binding clathrin assembly protein
Gene Name: PICALM

Input Sequence in FASTA format

>Q13492 (652 residues)
MSGQSLTDRITAAQHSVTGSAVSKTVCKATTHEIMGPKKKHLDYLIQCTNEMNVNIPQLA
DSLFERTTNSSWVVVFKSLITTHHLMVYGNERFIQYLASRNTLFNLSNFLDKSGLQGYDM
STFIRRYSRYLNEKAVSYRQVAFDFTKVKRGADGVMRTMNTEKLLKTVPIIQNQMDALLD
FNVNSNELTNGVINAAFMLLFKDAIRLFAAYNEGIINLLEKYFDMKKNQCKEGLDIYKKF
LTRMTRISEFLKVAEQVGIDRGDIPDLSQAPSSLLDALEQHLASLEGKKIKDSTAASRAT
TLSNAVSSLASTGLSLTKVDEREKQAALEEEQARLKALKEQRLKELAKKPHTSLTTAASP
VSTSAGGIMTAPAIDIFSTPSSSNSTSKLPNDLLDLQQPTFHPSVHPMSTASQVASTWGD
PFSATVDAVDDAIPSLNPFLTKSSGDVHLSISSDVSTFTTRTPTHEMFVGFTPSPVAQPH
PSAGLNVDFESVFGNKSTNVIVDSGGFDELGGLLKPTVASQNQNLPVAKLPPSKLVSDDL
DSSLANLVGNLGIGNGTTKNDVNWSQPGEKKLTGGSNWQPKVAPTTAWNAATMAPPVMAY
PATTPTGMIGYGIPPQMGSVPVMTQPTLIYSQPVMRPPNPFGPVSGAQIQFM

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	Q13492-D1	1-652	652		MSGQSLTDRITAAQHSVTGSAVSKTVCKATTHEIMGPKKKHLDYLIQCTNEMNVNIPQLADSLFERTTNSSWVVVFKSLITTHHLMVYGNERFIQYLASRNTLFNLSNFLDKSGLQGYDMSTFIRRYSRYLNEKAVSYRQVAFDFTKVKRGADGVMRTMNTEKLLKTVPIIQNQMDALLDFNVNSNELTNGVINAAFMLLFKDAIRLFAAYNEGIINLLEKYFDMKKNQCKEGLDIYKKFLTRMTRISEFLKVAEQVGIDRGDIPDLSQAPSSLLDALEQHLASLEGKKIKDSTAASRATTLSNAVSSLASTGLSLTKVDEREKQAALEEEQARLKALKEQRLKELAKKPHTSLTTAASPVSTSAGGIMTAPAIDIFSTPSSSNSTSKLPNDLLDLQQPTFHPSVHPMSTASQVASTWGDPFSATVDAVDDAIPSLNPFLTKSSGDVHLSISSDVSTFTTRTPTHEMFVGFTPSPVAQPHPSAGLNVDFESVFGNKSTNVIVDSGGFDELGGLLKPTVASQNQNLPVAKLPPSKLVSDDLDSSLANLVGNLGIGNGTTKNDVNWSQPGEKKLTGGSNWQPKVAPTTAWNAATMAPPVMAYPATTPTGMIGYGIPPQMGSVPVMTQPTLIYSQPVMRPPNPFGPVSGAQIQFM

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.582

(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	1hf8A	0.40	0.86	0.970	0.403	model1_1hf8A.pdb.gz
2	1hx8A	0.40	0.87	0.702	0.402	model1_1hx8A.pdb.gz
3	6ez8A	0.40	7.19	0.046	0.589	model1_6ez8A.pdb.gz
4	4kf7A	0.36	6.72	0.032	0.508	model1_4kf7A.pdb.gz
5	7mexA	0.35	7.42	0.061	0.532	model1_7mexA.pdb.gz
6	6yejA	0.34	7.27	0.040	0.511	model1_6yejA.pdb.gz
7	5ahvF	0.34	3.57	0.164	0.388	model1_5ahvF.pdb.gz
8	3gjxA	0.34	7.15	0.057	0.501	model1_3gjxA.pdb.gz
9	6emkA	0.34	7.21	0.029	0.508	model1_6emkA.pdb.gz
10	5oo7A	0.34	3.06	0.167	0.370	model1_5oo7A.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:0030276	0.91	clathrin binding
GO:0008289	0.61	lipid binding
GO:0005543	0.60	phospholipid binding
GO:0035091	0.59	phosphatidylinositol binding
GO:0005545	0.58	1-phosphatidylinositol 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:0006810	0.90	transport
GO:0006897	0.81	endocytosis
GO:0065007	0.80	biological regulation
GO:0009987	0.78	cellular process
GO:0006898	0.77	receptor-mediated endocytosis
GO:0050789	0.74	regulation of biological process
GO:0044699	0.74	single-organism process
GO:0050794	0.73	regulation of cellular process
GO:0044763	0.71	single-organism cellular process
GO:0016043	0.67	cellular component organization
GO:0032879	0.64	regulation of localization
GO:0051128	0.60	regulation of cellular component organization
GO:0051049	0.60	regulation of transport
GO:1902578	0.59	single-organism localization
GO:0030100	0.59	regulation of endocytosis
GO:0065008	0.56	regulation of biological quality
GO:0044765	0.55	single-organism transport
GO:0048518	0.53	positive regulation of biological process
GO:0072583	0.52	clathrin-mediated endocytosis
GO:0048522	0.52	positive regulation of cellular process
GO:0022607	0.50	cellular component assembly

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	1.00	cell part
GO:0016020	0.90	membrane
GO:0044425	0.89	membrane part
GO:0044424	0.88	intracellular part
GO:0044444	0.81	cytoplasmic part
GO:0005905	0.75	clathrin-coated pit
GO:0043226	0.66	organelle
GO:0043227	0.65	membrane-bounded organelle
GO:0043229	0.64	intracellular organelle
GO:0043231	0.63	intracellular membrane-bounded organelle
GO:0031982	0.58	vesicle
GO:0044459	0.55	plasma membrane part
GO:0097458	0.54	neuron part
GO:0044422	0.52	organelle part
GO:0044446	0.51	intracellular organelle 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	0.060	3b9jC	0.207	8.35	0.034	0.348	1.17.3.2 1.17.1.4	NA
2	0.060	2vuaA	0.161	7.21	0.024	0.241	3.4.24.69	NA
3	0.060	1i8qA	0.287	7.27	0.026	0.432	4.2.2.1	88
4	0.060	3c5wA	0.211	5.87	0.065	0.285	3.1.3.16	NA
5	0.060	2q1fA	0.249	7.36	0.029	0.377	4.2.2.21	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	0.01	3eubS	0.114	5.23	0.016	0.146	0.56	FES	complex1.pdb.gz	35,36,37
2	0.01	1v97A	0.247	8.04	0.040	0.399	0.50	FES	complex2.pdb.gz	36,75,76,77,78
3	0.01	2ckjC	0.274	7.72	0.036	0.431	0.51	FES	complex3.pdb.gz	36,37,38,78,83
4	0.01	2ckjA	0.274	8.30	0.026	0.449	0.65	FES	complex4.pdb.gz	26,28,30,37,38,41,42
5	0.01	1fo4A	0.242	7.96	0.027	0.387	0.52	FES	complex5.pdb.gz	25,26,30,37,41

	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.