D-I-TASSER Q6NYC1

D-I-TASSER results for Q6NYC1

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

Summary of the Protein

Uniprot ID: Q6NYC1
Protein Name: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6
Gene Name: JMJD6

Input Sequence in FASTA format

>Q6NYC1 (403 residues)
MNHKSKKRIREAKRSARPELKDSLDWTRHNYYESFSLSPAAVADNVERADALQLSVEEFV
ERYERPYKPVVLLNAQEGWSAQEKWTLERLKRKYRNQKFKCGEDNDGYSVKMKMKYYIEY
MESTRDDSPLYIFDSSYGEHPKRRKLLEDYKVPKFFTDDLFQYAGEKRRPPYRWFVMGPP
RSGTGIHIDPLGTSAWNALVQGHKRWCLFPTSTPRELIKVTRDEGGNQQDEAITWFNVIY
PRTQLPTWPPEFKPLEILQKPGETVFVPGGWWHVVLNLDTTIAITQNFASSTNFPVVWHK
TVRGRPKLSRKWYRILKQEHPELAVLADSVDLQESTGIASDSSSDSSSSSSSSSSDSDSE
CESGSEGDGTVHRRKKRRTCSMVGNGDTTSQDDCVSKERSSSR

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	Q6NYC1-D1	1-403	403		MNHKSKKRIREAKRSARPELKDSLDWTRHNYYESFSLSPAAVADNVERADALQLSVEEFVERYERPYKPVVLLNAQEGWSAQEKWTLERLKRKYRNQKFKCGEDNDGYSVKMKMKYYIEYMESTRDDSPLYIFDSSYGEHPKRRKLLEDYKVPKFFTDDLFQYAGEKRRPPYRWFVMGPPRSGTGIHIDPLGTSAWNALVQGHKRWCLFPTSTPRELIKVTRDEGGNQQDEAITWFNVIYPRTQLPTWPPEFKPLEILQKPGETVFVPGGWWHVVLNLDTTIAITQNFASSTNFPVVWHKTVRGRPKLSRKWYRILKQEHPELAVLADSVDLQESTGIASDSSSDSSSSSSSSSSDSDSECESGSEGDGTVHRRKKRRTCSMVGNGDTTSQDDCVSKERSSSR

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.7005

(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	3k2oB	0.72	3.03	0.869	0.814	model1_3k2oB.pdb.gz
2	3avrA	0.68	4.46	0.103	0.854	model1_3avrA.pdb.gz
3	3n9lA	0.68	4.19	0.119	0.844	model1_3n9lA.pdb.gz
4	3kv6D	0.67	4.38	0.132	0.834	model1_3kv6D.pdb.gz
5	3kv4A	0.64	4.19	0.145	0.792	model1_3kv4A.pdb.gz
6	3ptrB	0.64	4.07	0.132	0.779	model1_3ptrB.pdb.gz
7	5cehA	0.62	5.08	0.102	0.821	model1_5cehA.pdb.gz
8	2ypdA	0.54	3.61	0.152	0.638	model1_2ypdA.pdb.gz
9	4c8dA	0.53	3.69	0.135	0.630	model1_4c8dA.pdb.gz
10	4qszA	0.52	3.75	0.138	0.598	model1_4qszA.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	0.92	catalytic activity
GO:0016706	0.87	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, 2-oxoglutarate as one donor, and incorporation of one atom each of oxygen into both donors
GO:0070815	0.83	peptidyl-lysine 5-dioxygenase activity
GO:1901363	0.79	heterocyclic compound binding
GO:0097159	0.79	organic cyclic compound binding
GO:0003676	0.76	nucleic acid binding
GO:0032452	0.73	histone demethylase activity
GO:0003723	0.69	RNA binding
GO:0033749	0.68	histone demethylase activity (H4-R3 specific)
GO:0033746	0.68	histone demethylase activity (H3-R2 specific)
GO:0003727	0.66	single-stranded RNA 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:0009987	0.97	cellular process
GO:0071704	0.94	organic substance metabolic process
GO:0044238	0.94	primary metabolic process
GO:0044237	0.94	cellular metabolic process
GO:0044260	0.93	cellular macromolecule metabolic process
GO:0006464	0.92	cellular protein modification process
GO:0065007	0.89	biological regulation
GO:0050789	0.88	regulation of biological process
GO:0018193	0.86	peptidyl-amino acid modification
GO:0044699	0.85	single-organism process
GO:0018205	0.83	peptidyl-lysine modification
GO:0050794	0.82	regulation of cellular process
GO:0018395	0.82	peptidyl-lysine hydroxylation to 5-hydroxy-L-lysine
GO:0060255	0.79	regulation of macromolecule metabolic process
GO:0031323	0.77	regulation of cellular metabolic process
GO:0080090	0.76	regulation of primary metabolic process
GO:0032502	0.76	developmental process
GO:0044767	0.75	single-organism developmental process
GO:0010468	0.73	regulation of gene expression
GO:0019219	0.71	regulation of nucleobase-containing compound metabolic process
GO:0051252	0.70	regulation of RNA metabolic process
GO:0048024	0.66	regulation of mRNA splicing, via spliceosome
GO:0002040	0.66	sprouting angiogenesis

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:0044424	0.99	intracellular part
GO:0043226	0.97	organelle
GO:0043229	0.96	intracellular organelle
GO:0043227	0.86	membrane-bounded organelle
GO:0043231	0.83	intracellular membrane-bounded organelle
GO:0005634	0.80	nucleus
GO:0044446	0.77	intracellular organelle part
GO:0044428	0.73	nuclear part
GO:0043232	0.71	intracellular non-membrane-bounded organelle
GO:0005730	0.70	nucleolus
GO:0005654	0.69	nucleoplasm

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	3l4uA	0.353	7.11	0.043	0.591	3.2.1.20 3.2.1.3	NA
2	0.060	2jlgC	0.347	7.30	0.053	0.601	2.7.7.48	71,274
3	0.060	1w6jA	0.385	6.29	0.039	0.601	5.4.99.7	NA
4	0.060	1gp6A	0.458	5.11	0.100	0.620	1.14.11.19	NA
5	0.060	1reqA	0.374	6.95	0.028	0.615	5.4.99.2	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	0.22	3ldbA	0.737	2.89	0.940	0.821	1.07	AKG	complex1.pdb.gz	184,197,204
2	0.06	3kv4A	0.640	4.19	0.145	0.792	0.48	III	complex2.pdb.gz	102,133,134,174,187,189,190,229,287
3	0.04	2ybpA	0.554	4.09	0.092	0.667	0.46	III	complex3.pdb.gz	102,106,107,109,134,161,166,175,177,189,285,287

	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.