D-I-TASSER P62875-D1

D-I-TASSER results for P62875-D1

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

Input Sequence in FASTA format

>P62875 (67 residues)
MIIPVRCFTCGKIVGNKWEAYLGLLQAEYTEGDALDALGLKRYCCRRMLLAHVDLIEKLL
NYAPLEK

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MIIPVRCFTCGKIVGNKWEAYLGLLQAEYTEGDALDALGLKRYCCRRMLLAHVDLIEKLLNYAPLEK
Prediction	CCCCSSCCCCCCSHHHHHHHHHHHHHCCCCHHHHHHHHCCCSSSCCHHHHHHHHHHHHHHHCCCCCC
Confidence	9985141579863567799999999819998999998499523032157899999999970685689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MIIPVRCFTCGKIVGNKWEAYLGLLQAEYTEGDALDALGLKRYCCRRMLLAHVDLIEKLLNYAPLEK
Prediction	7431120011232205314403621576355441145141531002213021241044117255478
	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 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.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60

                   |                   |                   |

SS
Seq

CCCCSSCCCCCCSHHHHHHHHHHHHHCCCCHHHHHHHHCCCSSSCCHHHHHHHHHHHHHHHCCCCCC
MIIPVRCFTCGKIVGNKWEAYLGLLQAEYTEGDALDALGLKRYCCRRMLLAHVDLIEKLLNYAPLEK

6gykJ

0.59

0.57

16.27

1.33

DEthreader

MIVPVRCFSCGKVVGDKWESYLNLLQDELDEGTALSRLGLKRYCCRRMILTH--VD-LIEKFLRYNP

4qiwN

0.49

0.46

13.43

3.18

SPARKS-K

MIVPVRCFTCGKVLADKYYEFKKRVEAGEDPGKVLDDLGVERYCCRRTLLSHVELIDQVMVYK----

6gykJ

0.75

0.67

19.03

1.00

MapAlign

MIVPVRCFSCGKVVGDKWESYLNLLQDELDEGTALSRLGLKRYCCRRMILTHVDLIEKFL-------

6gykJ

0.72

0.69

19.49

1.10

CEthreader

MIVPVRCFSCGKVVGDKWESYLNLLQEDLDEGTALSRLGLKRYCCRRMILTHVDLIEKFLRYNP---

4qiwN

0.49

0.46

13.43

3.64

MUSTER

MIVPVRCFTCGKVLADKYYEFKKRVEAGEDPGKVLDDLGVERYCCRRTLLSHVELIDQVMVYK----

3fkiJ

0.74

0.72

20.31

3.41

HHsearch

MIVPVRCFSCGKVVGDKWESYLNLLQEELDEGTALSRLGLKRYCCRRMILTHVDLIEKFLRYNPL--

4qiwN

0.49

0.46

13.43

1.36

FFAS-3D

MIVPVRCFTCGKVLADKYYEFKKRVEAGEDPGKVLDDLGVERYCCRRTLLSHVELIDQVMVYK----

3fkiJ

0.72

0.70

19.91

1.03

EigenThreader

MIVPVRCFSCGKVVGDKWESYLNLLQEDLDEGTALSRLGLKRYCCRRMILTHVDLIEKFLRYNPL--

5flmJ

1.00

28.00

1.23

CNFpred

MIIPVRCFTCGKIVGNKWEAYLGLLQAEYTEGDALDALGLKRYCCRRMLLAHVDLIEKLLNYAPLEK

3fkiJ

0.59

0.57

16.27

1.17

DEthreader

MIVPVRCFSCGKVVGDKWESYLNLLQDELDEGTALSRLGLKRYCCRRMILTH-V-DL-IEKFLRYNP

(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	0.7337

(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	3fkiJ	0.93	0.63	0.738	0.970	model1_3fkiJ.pdb.gz
2	4qiwN	0.84	1.11	0.476	0.940	model1_4qiwN.pdb.gz
3	2pmzN	0.83	1.25	0.484	0.955	model1_2pmzN.pdb.gz
4	6rflJ	0.60	2.12	0.228	0.836	model1_6rflJ.pdb.gz
5	3cskA	0.60	2.64	0.100	0.895	model1_3cskA.pdb.gz
6	3bzkA	0.59	2.65	0.175	0.940	model1_3bzkA.pdb.gz
7	6gmhM	0.58	2.96	0.063	0.940	model1_6gmhM.pdb.gz
8	2f5uA	0.57	2.95	0.169	0.910	model1_2f5uA.pdb.gz
9	1ef4A	0.52	2.78	0.377	0.791	model1_1ef4A.pdb.gz
10	4jo0A1	0.43	4.33	0.091	0.761	model1_4jo0A1.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:0008270	1.00	zinc ion binding
GO:0003899	1.00	DNA-directed RNA polymerase activity
GO:0001056	0.95	RNA polymerase III activity
GO:0001055	0.95	RNA polymerase II activity
GO:0001054	0.95	RNA polymerase I activity
GO:1901363	0.55	heterocyclic compound binding
GO:0097159	0.55	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:0006351	1.00	transcription, DNA-templated
GO:0006366	0.88	transcription from RNA polymerase II promoter

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:0032991	1.00	macromolecular complex
GO:0000428	0.99	DNA-directed RNA polymerase complex
GO:0044446	0.98	intracellular organelle part
GO:0044428	0.96	nuclear part
GO:0044451	0.95	nucleoplasm part
GO:0005665	0.94	DNA-directed RNA polymerase II, core complex
GO:0005736	0.92	DNA-directed RNA polymerase I complex
GO:0005666	0.92	DNA-directed RNA polymerase III complex

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	0.262	1ef4A	0.520	2.78	0.377	0.791	2.7.7.6	21,36,39,46,48,52
2	0.254	2r93J	0.911	0.65	0.734	0.955	2.7.7.6	2,4,7,15,18,21,38,44,46,48,50,52,54
3	0.093	2pmzY	0.832	1.25	0.484	0.955	2.7.7.6	4,6,18,38,45,48,50,52
4	0.060	3netA	0.531	3.29	0.081	0.881	6.1.1.21	NA
5	0.060	2d0tB	0.512	3.66	0.068	0.851	1.13.11.52	15

	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	0.76	2b63J	0.901	0.73	0.734	0.955	1.93	ZN	complex1.pdb.gz	7,10,44,45

	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.