D-I-TASSER Q9ULW8

D-I-TASSER results for Q9ULW8

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

Summary of the Protein

Uniprot ID: Q9ULW8
Protein Name: Protein-arginine deiminase type-3
Gene Name: PADI3

Input Sequence in FASTA format

>Q9ULW8 (664 residues)
MSLQRIVRVSLEHPTSAVCVAGVETLVDIYGSVPEGTEMFEVYGTPGVDIYISPNMERGR
ERADTRRWRFDATLEIIVVMNSPSNDLNDSHVQISYHSSHEPLPLAYAVLYLTCVDISLD
CDLNCEGRQDRNFVDKRQWVWGPSGYGGILLVNCDRDDPSCDVQDNCDQHVHCLQDLEDM
SVMVLRTQGPAALFDDHKLVLHTSSYDAKRAQVFHICGPEDVCEAYRHVLGQDKVSYEVP
RLHGDEERFFVEGLSFPDAGFTGLISFHVTLLDDSNEDFSASPIFTDTVVFRVAPWIMTP
STLPPLEVYVCRVRNNTCFVDAVAELARKAGCKLTICPQAENRNDRWIQDEMELGYVQAP
HKTLPVVFDSPRNGELQDFPYKRILGPDFGYVTREPRDRSVSGLDSFGNLEVSPPVVANG
KEYPLGRILIGGNLPGSSGRRVTQVVRDFLHAQKVQPPVELFVDWLAVGHVDEFLSFVPA
PDGKGFRMLLASPGACFKLFQEKQKCGHGRALLFQGVVDDEQVKTISINQVLSNKDLINY
NKFVQSCIDWNREVLKRELGLAECDIIDIPQLFKTERKKATAFFPDLVNMLVLGKHLGIP
KPFGPIINGCCCLEEKVRSLLEPLGLHCTFIDDFTPYHMLHGEVHCGTNVCRKPFSFKWW
NMVP

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	Q9ULW8-D1	1-114	114		MSLQRIVRVSLEHPTSAVCVAGVETLVDIYGSVPEGTEMFEVYGTPGVDIYISPNMERGRERADTRRWRFDATLEIIVVMNSPSNDLNDSHVQISYHSSHEPLPLAYAVLYLTC
2	Q9ULW8-D2	115-294	180		VDISLDCDLNCEGRQDRNFVDKRQWVWGPSGYGGILLVNCDRDDPSCDVQDNCDQHVHCLQDLEDMSVMVLRTQGPAALFDDHKLVLHTSSYDAKRAQVFHICGPEDVCEAYRHVLGQDKVSYEVPRLHGDEERFFVEGLSFPDAGFTGLISFHVTLLDDSNEDFSASPIFTDTVVFRVA
3	Q9ULW8-D3	295-462,646-664	187		PWIMTPSTLPPLEVYVCRVRNNTCFVDAVAELARKAGCKLTICPQAENRNDRWIQDEMELGYVQAPHKTLPVVFDSPRNGELQDFPYKRILGPDFGYVTREPRDRSVSGLDSFGNLEVSPPVVANGKEYPLGRILIGGNLPGSSGRRVTQVVRDFLHAQKVQPPVELFCGTNVCRKPFSFKWWNMVP
4	Q9ULW8-D4	463-645	183		VDWLAVGHVDEFLSFVPAPDGKGFRMLLASPGACFKLFQEKQKCGHGRALLFQGVVDDEQVKTISINQVLSNKDLINYNKFVQSCIDWNREVLKRELGLAECDIIDIPQLFKTERKKATAFFPDLVNMLVLGKHLGIPKPFGPIINGCCCLEEKVRSLLEPLGLHCTFIDDFTPYHMLHGEVH

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8927

(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	5hp5A	0.96	1.84	0.581	0.990	model1_5hp5A.pdb.gz
2	2dewX	0.92	1.71	0.581	0.943	model1_2dewX.pdb.gz
3	4n20A	0.88	2.91	0.506	0.947	model1_4n20A.pdb.gz
4	7d4yA	0.84	2.39	0.983	0.898	model1_7d4yA.pdb.gz
5	2jerD	0.40	3.66	0.109	0.446	model1_2jerD.pdb.gz
6	3h7cX	0.39	3.69	0.121	0.440	model1_3h7cX.pdb.gz
7	2ewoH	0.39	3.50	0.122	0.435	model1_2ewoH.pdb.gz
8	4ytbA	0.38	3.55	0.101	0.428	model1_4ytbA.pdb.gz
9	1xknA	0.38	3.59	0.136	0.426	model1_1xknA.pdb.gz
10	1zbrA	0.37	3.40	0.149	0.416	model1_1zbrA.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:0016813	1.00	hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
GO:0004668	0.95	protein-arginine deiminase 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:0009987	1.00	cellular process
GO:0044699	0.87	single-organism process
GO:0008152	0.85	metabolic process
GO:0071704	0.84	organic substance metabolic process
GO:0044238	0.83	primary metabolic process
GO:0044763	0.82	single-organism cellular process
GO:0044710	0.82	single-organism metabolic process
GO:0044237	0.82	cellular metabolic process
GO:0006807	0.81	nitrogen compound metabolic process
GO:1901564	0.80	organonitrogen compound metabolic process
GO:0044281	0.80	small molecule metabolic process
GO:0044260	0.80	cellular macromolecule metabolic process
GO:1901566	0.79	organonitrogen compound biosynthetic process
GO:0044711	0.79	single-organism biosynthetic process
GO:0044249	0.79	cellular biosynthetic process
GO:0019538	0.79	protein metabolic process
GO:0018101	0.78	protein citrullination
GO:0016043	0.68	cellular component organization
GO:0043933	0.60	macromolecular complex subunit organization
GO:0006325	0.59	chromatin organization

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	0.92	cell part
GO:0044424	0.87	intracellular part
GO:0043226	0.68	organelle
GO:0043227	0.61	membrane-bounded organelle
GO:0044444	0.56	cytoplasmic 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	0.230	2dewX	0.917	1.71	0.581	0.943	3.5.3.15	NA
2	0.060	1wd8A	0.807	1.91	0.585	0.836	3.5.3.15	NA
3	0.060	2g8eA	0.188	6.95	0.044	0.279	3.4.22.52	NA
4	0.060	1ynnD	0.306	8.11	0.050	0.495	2.7.7.6	NA
5	0.060	2fhcA	0.310	7.85	0.039	0.492	3.2.1.41	146

	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	0.09	1wdaA	0.917	1.63	0.582	0.941	0.12	BAG	complex1.pdb.gz	125,659,660
2	0.01	3izaA	0.353	7.66	0.035	0.545	0.13	ATP	complex2.pdb.gz	126,128,147,148,149,263
3	0.01	3cmvA	0.313	7.85	0.040	0.494	0.11	ANP	complex3.pdb.gz	127,143,147
4	0.01	3cmvF	0.329	8.24	0.059	0.544	0.15	ANP	complex4.pdb.gz	127,128,130,147
5	0.01	3cmvG	0.318	7.75	0.044	0.498	0.20	ANP	complex5.pdb.gz	127,128,129
6	0.01	3cmvD	0.315	7.95	0.031	0.503	0.14	ANP	complex6.pdb.gz	127,128,129,143,146,148
7	0.01	1yniA	0.364	4.10	0.087	0.420	0.14	SUG	complex7.pdb.gz	263,290,292
8	0.01	7jdwA	0.354	3.66	0.111	0.398	0.12	DAV	complex8.pdb.gz	127,129,130
9	0.01	3cmvB	0.315	8.41	0.036	0.532	0.21	ANP	complex9.pdb.gz	127,128,129

	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.