D-I-TASSER P48728-D2

D-I-TASSER results for P48728-D2

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

Input Sequence in FASTA format

>P48728 (74 residues)
QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTML
LVEVRRKQQMAVVS

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTMLLVEVRRKQQMAVVS
Prediction	CCSSSSSSSCCCCCCCCCSSSCCCCCSSSSSCCCCCCCCCCCSSSSSSSCHHHCCCCCSSSSSSCCCSSSSSSC
Confidence	95799899768778999616717991888991566487569738999848777689948999997927738989
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTMLLVEVRRKQQMAVVS
Prediction	84420103164542454240235745410301022313334310010204462364635020303746360517
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (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.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60

                   |                   |                   |

SS
Seq

CCSSSSSSSCCCCCCCCCSSSCCCCCSSSSSCCCCCCCCCCCSSSSSSSCHHHCCCCCSSSSSSCCCSSSSSSC
QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTMLLVEVRRKQQMAVVS

1pj6A

0.24

0.23

7.18

1.33

DEthreader

ARRLRCLTIGRSIVLGKEPVFYKE-QAVGYVTSAAYGYTVAKPIAYSYLPGT-VSVGDSVDIEYFGRRITATVT

1v5vA2

0.32

0.31

9.38

2.47

SPARKS-K

GRKLVHFKMIDGIPREGYKVYAN-GEMIGEVTSGTLSPLLNVGIGIAFVKEEYAKPGIEIEVEIRGQRKKAVTV

1wsrA

1.00

28.00

1.08

MapAlign

QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTMLLVEVRRKQQMAVVS

1wsrA

1.00

28.00

0.85

CEthreader

QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTMLLVEVRRKQQMAVVS

1wsrA

1.00

28.00

1.65

MUSTER

QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTMLLVEVRRKQQMAVVS

1v5vA2

0.32

0.31

9.38

2.31

HHsearch

GRKLVHFKMIDKIPREGYKVYA-NGEMIGEVTSGTLSPLLNVGIGIAFVKEEYAKPGIEIEVEIRGQRKKAVTV

1v5vA2

0.30

9.03

1.38

FFAS-3D

GRKLVHFKMIDKGIPREGYKVYANGEMIGEVTSGTLSPLLNVGIGIAFVKEEYAKPGIEIEVEIRGQRKKAVTV

3tfhA2

0.15

5.01

0.72

EigenThreader

QKKLRGVKIDIKEISLSKNIYDENNNVIGELRSACYSPHFQKVIGIAMIKKSHWEASQGFKIQINDNTINGNVC

1wsrA

1.00

28.00

1.50

CNFpred

QRRRVGLMCEGAPMRAHSPILNMEGTKIGTVTSGCPSPSLKKNVAMGYVPCEYSRPGTMLLVEVRRKQQMAVVS

1pj6A2

0.24

0.23

7.18

1.33

DEthreader

ARRLRCLTIGRSIVLGKEPVFYKE-QAVGYVTSAAYGYTVAKPIAYSYLPGT-VSVGDSVDIEYFGRRITATVT

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.9029

(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	1wsrA	0.97	0.57	1.000	1.000	model1_1wsrA.pdb.gz
2	4p9sA2	0.92	0.88	0.329	0.987	model1_4p9sA2.pdb.gz
3	1pj6A	0.91	0.86	0.222	0.973	model1_1pj6A.pdb.gz
4	1wopA	0.89	0.95	0.319	0.973	model1_1wopA.pdb.gz
5	3girA	0.87	1.35	0.419	1.000	model1_3girA.pdb.gz
6	3tfhA	0.87	1.40	0.149	1.000	model1_3tfhA.pdb.gz
7	1yx2B2	0.87	1.32	0.370	0.987	model1_1yx2B2.pdb.gz
8	2gahA	0.83	1.85	0.216	1.000	model1_2gahA.pdb.gz
9	1vloA	0.78	1.90	0.271	0.932	model1_1vloA.pdb.gz
10	1b5qB	0.50	3.47	0.106	0.878	model1_1b5qB.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	1.00	catalytic activity
GO:0016740	0.90	transferase activity
GO:0004047	0.89	aminomethyltransferase 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	0.96	metabolic process
GO:0044699	0.95	single-organism process
GO:0009987	0.95	cellular process
GO:0071704	0.94	organic substance metabolic process
GO:0044237	0.94	cellular metabolic process
GO:0044763	0.93	single-organism cellular process
GO:0044281	0.93	small molecule metabolic process
GO:0044238	0.93	primary metabolic process
GO:0006807	0.93	nitrogen compound metabolic process
GO:1901564	0.92	organonitrogen compound metabolic process
GO:0019752	0.90	carboxylic acid metabolic process
GO:0006520	0.89	cellular amino acid metabolic process
GO:1901605	0.83	alpha-amino acid metabolic process
GO:0009056	0.83	catabolic process
GO:1901565	0.82	organonitrogen compound catabolic process
GO:0044282	0.82	small molecule catabolic process
GO:0044248	0.82	cellular catabolic process
GO:0009069	0.82	serine family amino acid metabolic process
GO:0006546	0.81	glycine catabolic process
GO:0019464	0.72	glycine decarboxylation via glycine cleavage system

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:0043229	0.93	intracellular organelle
GO:0044444	0.92	cytoplasmic part
GO:0043227	0.79	membrane-bounded organelle
GO:0043231	0.78	intracellular membrane-bounded organelle
GO:0005739	0.75	mitochondrion
GO:0044446	0.50	intracellular organelle 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	0.060	1vzvA	0.636	3.11	0.127	0.960	3.4.21.97	33
2	0.060	1d2eA	0.606	2.96	0.069	0.932	3.6.5.3	NA
3	0.060	1b23P	0.609	2.71	0.085	0.919	3.6.5.3	NA
4	0.060	1fdrA	0.515	2.75	0.088	0.811	1.18.1.2	NA
5	0.060	3gg8C	0.553	3.17	0.104	0.838	2.7.1.40	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	0.07	2gagA	0.825	1.81	0.203	1.000	0.50	FMN	complex1.pdb.gz	29,30,32,63,65
2	0.03	1at3A	0.631	3.14	0.113	0.960	0.41	DFP	complex2.pdb.gz	6,7,47
3	0.02	1o6eB	0.619	3.25	0.097	0.973	0.42	ISP	complex3.pdb.gz	32,33,34,48
4	0.02	1d8tA	0.615	2.93	0.085	0.919	0.52	III	complex4.pdb.gz	6,8,9,10,32,33,34,35,36,37,43,44,46
5	0.02	3ficZ	0.618	2.67	0.085	0.919	0.42	PHA	complex5.pdb.gz	6,33,34,35,43

	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.