D-I-TASSER P31941

D-I-TASSER results for P31941

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

Summary of the Protein

Uniprot ID: P31941
Protein Name: DNA dC->dU-editing enzyme APOBEC-3A
Gene Name: APOBEC3A

Input Sequence in FASTA format

>P31941 (199 residues)
MEASPASGPRHLMDPHIFTSNFNNGIGRHKTYLCYEVERLDNGTSVKMDQHRGFLHNQAK
NLLCGFYGRHAELRFLDLVPSLQLDPAQIYRVTWFISWSPCFSWGCAGEVRAFLQENTHV
RLRIFAARIYDYDPLYKEALQMLRDAGAQVSIMTYDEFKHCWDTFVDHQGCPFQPWDGLD
EHSQALSGRLRAILQNQGN

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	P31941-D1	1-199	199		MEASPASGPRHLMDPHIFTSNFNNGIGRHKTYLCYEVERLDNGTSVKMDQHRGFLHNQAKNLLCGFYGRHAELRFLDLVPSLQLDPAQIYRVTWFISWSPCFSWGCAGEVRAFLQENTHVRLRIFAARIYDYDPLYKEALQMLRDAGAQVSIMTYDEFKHCWDTFVDHQGCPFQPWDGLDEHSQALSGRLRAILQNQGN

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8539

(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	2m65A	0.92	1.71	1.000	1.000	model1_2m65A.pdb.gz
2	6wmaA	0.89	1.06	0.639	0.915	model1_6wmaA.pdb.gz
3	6bwyA2	0.86	1.19	0.672	0.889	model1_6bwyA2.pdb.gz
4	6p3xA	0.85	2.21	0.384	0.930	model1_6p3xA.pdb.gz
5	5k81A	0.84	2.35	0.378	0.930	model1_5k81A.pdb.gz
6	5tkmA	0.82	2.10	0.383	0.894	model1_5tkmA.pdb.gz
7	3vm8A	0.82	2.02	0.399	0.894	model1_3vm8A.pdb.gz
8	5w3vA	0.79	2.17	0.374	0.874	model1_5w3vA.pdb.gz
9	6x91A	0.77	2.14	0.239	0.859	model1_6x91A.pdb.gz
10	2rpzA	0.74	2.94	0.279	0.894	model1_2rpzA.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:0019239	0.91	deaminase activity
GO:0016814	0.91	hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amidines
GO:0047844	0.62	deoxycytidine deaminase activity
GO:1901363	0.56	heterocyclic compound binding
GO:0097159	0.56	organic cyclic compound 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	0.98	cellular process
GO:0065007	0.93	biological regulation
GO:0050794	0.89	regulation of cellular process
GO:0008152	0.89	metabolic process
GO:0044699	0.88	single-organism process
GO:0071704	0.87	organic substance metabolic process
GO:0044238	0.87	primary metabolic process
GO:0044237	0.87	cellular metabolic process
GO:0006139	0.86	nucleobase-containing compound metabolic process
GO:0090304	0.85	nucleic acid metabolic process
GO:0048523	0.85	negative regulation of cellular process
GO:0044763	0.85	single-organism cellular process
GO:0044260	0.85	cellular macromolecule metabolic process
GO:0006259	0.84	DNA metabolic process
GO:0006304	0.81	DNA modification
GO:0044710	0.78	single-organism metabolic process
GO:0002376	0.72	immune system process
GO:0050896	0.69	response to stimulus
GO:0010529	0.66	negative regulation of transposition
GO:0043207	0.65	response to external biotic stimulus
GO:0009615	0.64	response to virus
GO:0006952	0.64	defense response
GO:0002252	0.64	immune effector process
GO:0051607	0.62	defense response to virus
GO:0044281	0.57	small molecule metabolic process
GO:0070383	0.56	DNA cytosine deamination
GO:0055086	0.54	nucleobase-containing small molecule metabolic process
GO:1901564	0.53	organonitrogen compound metabolic process
GO:1901575	0.52	organic substance catabolic process
GO:0046087	0.52	cytidine metabolic process
GO:0044712	0.52	single-organism catabolic process
GO:0009972	0.50	cytidine deamination

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:0043226	0.91	organelle
GO:0005737	0.91	cytoplasm
GO:0043229	0.90	intracellular organelle
GO:0044444	0.71	cytoplasmic part
GO:0032991	0.63	macromolecular complex
GO:0030529	0.58	intracellular ribonucleoprotein complex
GO:0043232	0.57	intracellular non-membrane-bounded organelle
GO:0000932	0.56	cytoplasmic mRNA processing body

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	1uuoA	0.502	4.98	0.069	0.779	1.3.3.1 1.3.99.11	NA
2	0.060	1cpyA	0.499	4.74	0.064	0.744	3.4.16.5	NA
3	0.060	1eveA	0.492	5.29	0.055	0.834	3.1.1.7	NA
4	0.060	1kfwA	0.490	4.82	0.099	0.739	3.2.1.14	NA
5	0.060	1maaD	0.500	5.35	0.038	0.849	3.1.1.7	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	3kvlA	0.508	4.88	0.063	0.779	0.15	7Z5	complex1.pdb.gz	32,54,126,160
2	0.01	3kvkA	0.508	4.97	0.057	0.784	0.16	DET	complex2.pdb.gz	122,123,124
3	0.01	3fj6A	0.509	4.90	0.063	0.779	0.17	CIH	complex3.pdb.gz	137,140,141,144,147,148
4	0.01	1p0qA	0.503	5.20	0.041	0.839	0.21	VXA	complex4.pdb.gz	53,54,55
5	0.01	1d3hA	0.509	4.90	0.063	0.779	0.18	A26	complex5.pdb.gz	31,54,72
6	0.01	3g0uA	0.508	4.88	0.063	0.779	0.18	MDY	complex6.pdb.gz	54,100,113
7	0.01	1qonA	0.507	5.27	0.053	0.839	0.13	UUU	complex7.pdb.gz	54,55,144
8	0.01	2wv8A	0.508	4.90	0.074	0.779	0.19	VGN	complex8.pdb.gz	18,30,71,131
9	0.01	2bxvA	0.504	4.97	0.069	0.774	0.18	3FT	complex9.pdb.gz	125,141,144,147
10	0.01	3u2oA	0.509	4.97	0.063	0.784	0.17	03U	complex10.pdb.gz	52,113,146

	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.