D-I-TASSER Q8NHS2

D-I-TASSER results for Q8NHS2

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

Summary of the Protein

Uniprot ID: Q8NHS2
Protein Name: Putative aspartate aminotransferase, cytoplasmic 2
Gene Name: GOT1L1

Input Sequence in FASTA format

>Q8NHS2 (421 residues)
MPTLSVFMDVPLAHKLEGSLLKTYKQDDYPNKIFLAYRVCMTNEGHPWVSLVVQKTRLQI
SQDPSLNYEYLPTMGLKSFIQASLALLFGKHSQAIVENRVGGVHTVGDSGAFQLGVQFLR
AWHKDARIVYIISSQKELHGLVFQDMGFTVYEYSVWDPKKLCMDPDILLNVVEQIPHGCV
LVMGNIIDCKLTPSGWAKLMSMIKSKQIFPFFDIPCQGLYTSDLEEDTRILQYFVSQGFE
FFCSQSLSKNFGIYDEGVGMLVVVAVNNQQLLCVLSQLEGLAQALWLNPPNTGARVITSI
LCNPALLGEWKQSLKEVVENIMLTKEKVKEKLQLLGTPGSWGHITEQSGTHGYLGLNSQQ
VEYLVRKKHIYIPKNGQINFSCINANNINYITEGINEAVLLTESSEMCLPKEKKTLIGIK
L

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 AttentionPotential. 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	Q8NHS2-D1	1-421	421		MPTLSVFMDVPLAHKLEGSLLKTYKQDDYPNKIFLAYRVCMTNEGHPWVSLVVQKTRLQISQDPSLNYEYLPTMGLKSFIQASLALLFGKHSQAIVENRVGGVHTVGDSGAFQLGVQFLRAWHKDARIVYIISSQKELHGLVFQDMGFTVYEYSVWDPKKLCMDPDILLNVVEQIPHGCVLVMGNIIDCKLTPSGWAKLMSMIKSKQIFPFFDIPCQGLYTSDLEEDTRILQYFVSQGFEFFCSQSLSKNFGIYDEGVGMLVVVAVNNQQLLCVLSQLEGLAQALWLNPPNTGARVITSILCNPALLGEWKQSLKEVVENIMLTKEKVKEKLQLLGTPGSWGHITEQSGTHGYLGLNSQQVEYLVRKKHIYIPKNGQINFSCINANNINYITEGINEAVLLTESSEMCLPKEKKTLIGIKL

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.7786

(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 AttentionPotential, 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	3ii0C	0.93	1.26	0.397	0.945	model1_3ii0C.pdb.gz
2	6jpkA	0.93	1.46	0.295	0.955	model1_6jpkA.pdb.gz
3	1yaaA	0.93	1.32	0.273	0.950	model1_1yaaA.pdb.gz
4	4rkcA	0.92	1.05	0.247	0.933	model1_4rkcA.pdb.gz
5	3mebA	0.92	1.52	0.274	0.953	model1_3mebA.pdb.gz
6	3fslA	0.91	1.24	0.244	0.933	model1_3fslA.pdb.gz
7	7aatA	0.91	1.60	0.275	0.943	model1_7aatA.pdb.gz
8	3k7yA	0.90	1.59	0.227	0.938	model1_3k7yA.pdb.gz
9	1yooA	0.90	1.33	0.276	0.929	model1_1yooA.pdb.gz
10	4h51A	0.90	1.44	0.264	0.926	model1_4h51A.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:0008483	1.00	transaminase activity
GO:0004069	0.97	L-aspartate:2-oxoglutarate aminotransferase activity
GO:0043167	0.92	ion binding
GO:0030170	0.91	pyridoxal phosphate binding
GO:0042802	0.90	identical protein 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:0044699	1.00	single-organism process
GO:0008152	1.00	metabolic process
GO:1901564	0.99	organonitrogen compound metabolic process
GO:0006082	0.99	organic acid metabolic process
GO:0019752	0.98	carboxylic acid metabolic process
GO:0044238	0.96	primary metabolic process
GO:0006520	0.95	cellular amino acid metabolic process
GO:0043648	0.94	dicarboxylic acid metabolic process
GO:1901605	0.93	alpha-amino acid metabolic process
GO:0009066	0.89	aspartate family amino acid metabolic process
GO:0006531	0.85	aspartate metabolic process
GO:1901576	0.72	organic substance biosynthetic process
GO:0044711	0.71	single-organism biosynthetic process
GO:0044283	0.70	small molecule biosynthetic process
GO:0044249	0.70	cellular biosynthetic process
GO:1901566	0.67	organonitrogen compound biosynthetic process
GO:0016053	0.67	organic acid biosynthetic process
GO:0046394	0.65	carboxylic acid biosynthetic process
GO:0008652	0.61	cellular amino acid biosynthetic process
GO:1901607	0.59	alpha-amino acid biosynthetic process
GO:0043650	0.55	dicarboxylic acid biosynthetic process
GO:0009067	0.54	aspartate family amino acid biosynthetic process
GO:0006532	0.51	aspartate biosynthetic process

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:0044424	1.00	intracellular part
GO:0044444	0.99	cytoplasmic part
GO:0043226	0.94	organelle
GO:0043231	0.93	intracellular membrane-bounded organelle
GO:0005739	0.89	mitochondrion
GO:0005829	0.61	cytosol

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	0.426	1ajrA	0.931	1.29	0.376	0.955	2.6.1.1	213
2	0.424	2o1bA	0.739	3.12	0.120	0.839	2.6.1.1	70
3	0.398	7aatA	0.907	1.60	0.275	0.943	2.6.1.1	NA
4	0.360	3tatC	0.898	1.55	0.244	0.933	2.6.1.57	NA
5	0.328	1u08A	0.744	3.08	0.098	0.846	2.6.1.-	72

	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:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.85	1ajsA	0.937	1.13	0.386	0.955	1.11	PLA	complex1.pdb.gz	17,37,38,107,108,109,136,185,213,215,216,246,248,249,257,377
	2	0.44	1cq6A	0.908	1.16	0.279	0.929	0.87	PY4	complex2.pdb.gz	108,109,213,216,246,248,257,350

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.