D-I-TASSER Q70JA7

D-I-TASSER results for Q70JA7

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

Summary of the Protein

Uniprot ID: Q70JA7
Protein Name: Chondroitin sulfate synthase 3
Gene Name: CHSY3

Input Sequence in FASTA format

>Q70JA7 (882 residues)
MAVRSRRPWMSVALGLVLGFTAASWLIAPRVAELSERKRRGSSLCSYYGRSAAGPRAGAQ
QPLPQPQSRPRQEQSPPPARQDLQGPPLPEAAPGITSFRSSPWQQPPPLQQRRRGREPEG
ATGLPGAPAAEGEPEEEDGGAAGQRRDGRPGSSHNGSGDGGAAAPSARPRDFLYVGVMTA
QKYLGSRALAAQRTWARFIPGRVEFFSSQQPPNAGQPPPPLPVIALPGVDDSYPPQKKSF
MMIKYMHDHYLDKYEWFMRADDDVYIKGDKLEEFLRSLNSSKPLYLGQTGLGNIEELGKL
GLEPGENFCMGGPGMIFSREVLRRMVPHIGECLREMYTTHEDVEVGRCVRRFGGTQCVWS
YEMQQLFHENYEHNRKGYIQDLHNSKIHAAITLHPNKRPAYQYRLHNYMLSRKISELRYR
TIQLHRESALMSKLSNTEVSKEDQQLGVIPSFNHFQPRERNEVIEWEFLTGKLLYSAAEN
QPPRQSLSSILRTALDDTVLQVMEMINENAKSRGRLIDFKEIQYGYRRVNPMHGVEYILD
LLLLYKRHKGRKLTVPVRRHAYLQQLFSKPFFRETEELDVNSLVESINSETQSFSFISNS
LKILSSFQGAKEMGGHNEKKVHILVPLIGRYDIFLRFMENFENMCLIPKQNVKLVIILFS
RDSGQDSSKHIELIKGYQNKYPKAEMTLIPMKGEFSRGLGLEMASAQFDNDTLLLFCDVD
LIFREDFLQRCRDNTIQGQQVYYPIIFSQYDPKVTNGGNPPTDDYFIFSKKTGFWRDYGY
GITCIYKSDLLGAGGFDTSIQGWGLEDVDLYNKVILSGLRPFRSQEVGVVHIFHPVHCDP
NLDPKQYKMCLGSKASTFASTMQLAELWLEKHLGVRYNRTLS

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	Q70JA7-D1	1-162	162		MAVRSRRPWMSVALGLVLGFTAASWLIAPRVAELSERKRRGSSLCSYYGRSAAGPRAGAQQPLPQPQSRPRQEQSPPPARQDLQGPPLPEAAPGITSFRSSPWQQPPPLQQRRRGREPEGATGLPGAPAAEGEPEEEDGGAAGQRRDGRPGSSHNGSGDGGA
2	Q70JA7-D2	163-448	286		AAPSARPRDFLYVGVMTAQKYLGSRALAAQRTWARFIPGRVEFFSSQQPPNAGQPPPPLPVIALPGVDDSYPPQKKSFMMIKYMHDHYLDKYEWFMRADDDVYIKGDKLEEFLRSLNSSKPLYLGQTGLGNIEELGKLGLEPGENFCMGGPGMIFSREVLRRMVPHIGECLREMYTTHEDVEVGRCVRRFGGTQCVWSYEMQQLFHENYEHNRKGYIQDLHNSKIHAAITLHPNKRPAYQYRLHNYMLSRKISELRYRTIQLHRESALMSKLSNTEVSKEDQQLGV
3	Q70JA7-D3	449-574	126		IPSFNHFQPRERNEVIEWEFLTGKLLYSAAENQPPRQSLSSILRTALDDTVLQVMEMINENAKSRGRLIDFKEIQYGYRRVNPMHGVEYILDLLLLYKRHKGRKLTVPVRRHAYLQQLFSKPFFRE
4	Q70JA7-D4	575-882	308		TEELDVNSLVESINSETQSFSFISNSLKILSSFQGAKEMGGHNEKKVHILVPLIGRYDIFLRFMENFENMCLIPKQNVKLVIILFSRDSGQDSSKHIELIKGYQNKYPKAEMTLIPMKGEFSRGLGLEMASAQFDNDTLLLFCDVDLIFREDFLQRCRDNTIQGQQVYYPIIFSQYDPKVTNGGNPPTDDYFIFSKKTGFWRDYGYGITCIYKSDLLGAGGFDTSIQGWGLEDVDLYNKVILSGLRPFRSQEVGVVHIFHPVHCDPNLDPKQYKMCLGSKASTFASTMQLAELWLEKHLGVRYNRTLS

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.45

(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	6ez8A	0.35	7.92	0.050	0.510	model1_6ez8A.pdb.gz
2	6eqoA	0.33	9.17	0.042	0.546	model1_6eqoA.pdb.gz
3	6bcuA	0.32	9.14	0.044	0.531	model1_6bcuA.pdb.gz
4	5h64A	0.32	8.88	0.035	0.514	model1_5h64A.pdb.gz
5	5fvmA	0.32	9.33	0.051	0.535	model1_5fvmA.pdb.gz
6	6mfzA	0.32	8.77	0.035	0.504	model1_6mfzA.pdb.gz
7	4xqkA	0.32	8.97	0.037	0.512	model1_4xqkA.pdb.gz
8	6emkA	0.32	8.99	0.033	0.515	model1_6emkA.pdb.gz
9	5wbiA	0.32	8.77	0.056	0.503	model1_5wbiA.pdb.gz
10	5i8iA	0.31	8.89	0.045	0.508	model1_5i8iA.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	0.98	catalytic activity
GO:0016757	0.97	transferase activity, transferring glycosyl groups
GO:0016758	0.95	transferase activity, transferring hexosyl groups
GO:0048531	0.57	beta-1,3-galactosyltransferase activity
GO:0016263	0.55	glycoprotein-N-acetylgalactosamine 3-beta-galactosyltransferase 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:0008152	0.95	metabolic process
GO:0071704	0.94	organic substance metabolic process
GO:0009987	0.92	cellular process
GO:0043170	0.91	macromolecule metabolic process
GO:0044237	0.90	cellular metabolic process
GO:0044699	0.77	single-organism process
GO:0044238	0.71	primary metabolic process
GO:0044763	0.68	single-organism cellular process
GO:0044260	0.65	cellular macromolecule metabolic process
GO:0005975	0.65	carbohydrate metabolic process
GO:0044710	0.61	single-organism metabolic process
GO:0044723	0.57	single-organism carbohydrate metabolic process
GO:1901576	0.52	organic substance biosynthetic process
GO:0019538	0.52	protein metabolic process
GO:0006464	0.51	cellular protein modification process
GO:0006486	0.50	protein glycosylation

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	0.89	cell part
GO:0016020	0.88	membrane
GO:0044424	0.85	intracellular part
GO:0044446	0.75	intracellular organelle part
GO:0044444	0.75	cytoplasmic part
GO:0044431	0.67	Golgi apparatus part
GO:0098588	0.65	bounding membrane of organelle
GO:0000139	0.64	Golgi membrane

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	1z0hB	0.153	7.15	0.051	0.214	3.4.24.69	402
2	0.060	2jfdA	0.163	7.31	0.059	0.234	2.3.1.85	367
3	0.060	2vz9B	0.301	8.89	0.041	0.485	2.3.1.85	NA
4	0.060	2vz8B	0.302	8.79	0.040	0.484	2.3.1.85	NA
5	0.060	2z86C	0.259	4.71	0.088	0.296	2.4.1.175 2.4.1.226	806

	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	0.07	2d7rA	0.313	2.60	0.125	0.330	0.20	NGA	complex1.pdb.gz	177,266,312,313
2	0.01	1g9aA	0.310	8.45	0.045	0.477	0.12	BAB	complex2.pdb.gz	256,257,258,259
3	0.01	2vz9A	0.314	8.73	0.043	0.500	0.21	NAP	complex3.pdb.gz	178,205,206,207,208,260,371,397
4	0.01	3hb9C	0.274	8.74	0.027	0.434	0.21	BTI	complex4.pdb.gz	172,173,174,175,176,267
5	0.01	3bg5D	0.261	8.92	0.031	0.419	0.22	BTI	complex5.pdb.gz	26,177,192,193
6	0.01	2vz9B	0.301	8.89	0.041	0.485	0.18	NAP	complex6.pdb.gz	177,205,224,287
7	0.01	2uvbA	0.292	8.52	0.021	0.451	0.28	NAP	complex7.pdb.gz	177,206,207,261,394
8	0.01	3hb9A	0.271	8.85	0.031	0.431	0.15	ADP	complex8.pdb.gz	174,175,268,269
9	0.01	3ho8B	0.266	8.90	0.037	0.425	0.22	COA	complex9.pdb.gz	190,191,197
10	0.01	2vz9A	0.314	8.73	0.043	0.500	0.18	NAP	complex10.pdb.gz	190,191,312

	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.