D-I-TASSER P62753-D1

D-I-TASSER results for P62753-D1

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

Input Sequence in FASTA format

>P62753 (134 residues)
MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGVDANL
SVLNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEG
KKPRTKAPKIQRLV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGVDANLSVLNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEGKKPRTKAPKIQRLV
Prediction	CCSSSCCCCCCCSSSSSSSCCHHHHHHHCCHHHCSCCCCCCCCCCCCSSSSSCCCCCCCCCSSSSSSSSSCCCSCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCSSSCC
Confidence	92143268899548999607522445534233232155325631277299971787886312356786417811247658766555686212235777589800063356886245557886544477502359
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGVDANLSVLNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEGKKPRTKAPKIQRLV
Prediction	64310021432321303144643221026341154152642275044100303134354212022101443654053135463544324632642342250457451341125441667765542413304237
	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                  80                 100                 120

                   |                   |                   |                   |                   |                   |

SS
Seq

CCSSSCCCCCCCSSSSSSSCCHHHHHHHCCHHHCSCCCCCCCCCCCCSSSSSCCCCCCCCCSSSSSSSSSCCCSCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCSSSCC
MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGVDANLSVLNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEGKKPRTKAPKIQRLV

3j7aH

0.43

0.37

10.93

1.00

DEthreader

MKLNISNP-LNNVQKSIEIDDEKKLLFMEKRIGNAVPGDSIGEEFTGYVFRIT-GGNDGPSALNLTLVKKGVNEIPGLTDKAVGKKLGPKRASKIRKFLDDV----RKYVIGR-------------IKPKIQRL

6zmtG

1.00

28.00

2.59

SPARKS-K

MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGVDANLSVLNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEGKKPRTKAPKIQRLV

3zey3

0.51

14.69

1.18

MapAlign

MKLNVAYPRNGTVKQVEVTDEVLRVNLGDYRLGNEVDGAIFGEAFRGYTFKLRGGLGSDIAVLNVTVEKVGEQPIEGVTDVSVPRRLGPKRANKIRKLFNLGRTDDVRKYVIRRKVTKEGKKDRFKAPKIQRL-

3zey3

0.51

14.90

1.23

CEthreader

MKLNVAYPRNGTVKQVEVTDEVLRRNLGDYRLGNEVDGAIFGEAFRGYTFKLRGGLGSDIAVLNVTVEKVGEQPIEGVTDVSVPRRLGPKRANKIRKLFNLGRTDDVRKYVIRRKVTKEGKKDRFKAPKIQRLI

5k0yq

1.00

28.00

1.76

MUSTER

MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGVDANLSVLNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEGKKPRTKAPKIQRLV

3zey3

0.51

14.90

4.18

HHsearch

MKLNVAYPRNGTVKQVEVTDEVLRRNLGDYRLGNEVDGAIFGEAFRGYTFKLRGGLGSDIAVLNVTVEKVGEQPIEGVTDVSVPRRLGPKRANKIRKLFNLGRTDDVRKYVIRRKVTKEGKKDRFKAPKIQRLI

6zmtG

0.95

26.59

1.83

FFAS-3D

MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGNDKQGFPMNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEGKKPRTKAPKIQRLV

5xxuG

0.53

0.50

14.45

1.02

EigenThreader

MKLNLANPQAGMQKTVEVDDL----PFFEKRMGAEVAGDSIGDEFKYIFRISMMQCYGEKKRVRLNLVLVKGETIPGLTDAERPRRLGPKRANNIRKLFNLSKDQDVRKYVVRRQI---EGKKKTKAPKIQRLI

5a2qG

0.99

27.60

2.59

CNFpred

MKLNISFPATGCQKLIEVDDERKLRTFYEKRMATEVAADALGEEWKGYVVRISGGNDKNLSVLNLVIVKKGEKDIPGLTDTTVPRRLGPKRASRIRKLFNLSKEDDVRQYVVRKPLNKEGKKPRTKAPKIQRLV

3zey3

0.32

0.28

8.31

1.00

DEthreader

MKLNVAYPRNGTVKQVEVTDEVRRVNLGDYRLGNEVDGAIFGEAFRGYTFKLRGGSDKGFAVLNVTVEKVG-EQPIEVTDVSVPRR-LGPKRAKIRKFLDVR--KYV-IRRKV---------------KAPKIQ

(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	0.7573

(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	3u5cG	0.94	1.15	0.632	0.993	model1_3u5cG.pdb.gz
2	6zmtG	0.92	1.45	1.000	1.000	model1_6zmtG.pdb.gz
3	5xxuG	0.92	1.17	0.656	0.978	model1_5xxuG.pdb.gz
4	3j38G	0.92	1.39	0.761	1.000	model1_3j38G.pdb.gz
5	3j60G	0.87	1.80	0.667	0.985	model1_3j60G.pdb.gz
6	2xzmY	0.86	1.91	0.556	0.993	model1_2xzmY.pdb.gz
7	3j7aH	0.83	1.54	0.621	0.925	model1_3j7aH.pdb.gz
8	3zey3	0.81	2.25	0.489	0.993	model1_3zey3.pdb.gz
9	3j20G	0.47	1.55	0.250	0.507	model1_3j20G.pdb.gz
10	1m9iA4	0.29	5.25	0.048	0.530	model1_1m9iA4.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:1901363	0.74	heterocyclic compound binding
GO:0097159	0.74	organic cyclic compound binding
GO:0003735	0.73	structural constituent of ribosome
GO:0003676	0.65	nucleic acid binding
GO:0003723	0.63	RNA binding
GO:0044822	0.52	poly(A) 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:0071704	0.98	organic substance metabolic process
GO:0044238	0.98	primary metabolic process
GO:0044237	0.98	cellular metabolic process
GO:0044260	0.97	cellular macromolecule metabolic process
GO:0034641	0.97	cellular nitrogen compound metabolic process
GO:0006364	0.96	rRNA processing
GO:0071840	0.95	cellular component organization or biogenesis
GO:0042274	0.93	ribosomal small subunit biogenesis

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:0044446	0.98	intracellular organelle part
GO:0030529	0.98	intracellular ribonucleoprotein complex
GO:0022627	0.97	cytosolic small ribosomal subunit

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	2pkqT	0.421	4.64	0.071	0.724	1.2.1.13	NA
2	0.060	1b41A	0.409	4.74	0.063	0.709	3.1.1.7	NA
3	0.060	2eabA	0.423	4.56	0.055	0.761	3.2.1.63	NA
4	0.060	2ewbA	0.477	4.37	0.104	0.806	3.4.11.1 3.4.11.5	NA
5	0.060	1eudB	0.434	4.59	0.065	0.746	6.2.1.4	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	1cqjB	0.436	4.82	0.055	0.769	0.62	COA	complex1.pdb.gz	5,38,42,48,50
2	0.01	2nu7B	0.434	4.87	0.065	0.761	0.45	COA	complex2.pdb.gz	48,69,70
3	0.01	2awxB	0.288	3.57	0.088	0.425	0.42	HIS	complex3.pdb.gz	48,49,50,71
4	0.01	2nu6B	0.438	4.35	0.058	0.716	0.45	COA	complex4.pdb.gz	37,38,39,69
5	0.01	1jllE	0.432	4.57	0.064	0.746	0.46	COA	complex5.pdb.gz	44,46,47,72,73,75
6	0.01	3jruB	0.461	5.23	0.049	0.888	0.47	CO3	complex6.pdb.gz	45,46,47,48,74
7	0.01	2i0iA	0.277	3.79	0.107	0.418	0.43	III	complex7.pdb.gz	6,47,48,72
8	0.01	1jkjE	0.441	4.73	0.077	0.761	0.42	COA	complex8.pdb.gz	72,76,77
9	0.01	2nu8E	0.430	4.66	0.045	0.746	0.43	COA	complex9.pdb.gz	46,71,72,74
10	0.01	1jkjB	0.437	4.66	0.029	0.754	0.48	COA	complex10.pdb.gz	36,38,39,40,41,68

	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.