D-I-TASSER Q09013-D1

D-I-TASSER results for Q09013-D1

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

Input Sequence in FASTA format

>Q09013 (64 residues)
MSAEVRLRRLQQLVLDPGFLGLEPLLDLLLGVHQELGASELAQDKYVADFLQWAEPIVVR
LKEV

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MSAEVRLRRLQQLVLDPGFLGLEPLLDLLLGVHQELGASELAQDKYVADFLQWAEPIVVRLKEV
Prediction	CCHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHCCCHHHHHCHHHHHHHHHHHHHHHHHHC
Confidence	9568999999999618996667888999999998643564441313999999984999999609
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MSAEVRLRRLQQLVLDPGFLGLEPLLDLLLGVHQELGASELAQDKYVADFLQWAEPIVVRLKEV
Prediction	7637421530450135462131423120010003304645144453034015204311531577
	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

CCHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHCCCHHHHHCHHHHHHHHHHHHHHHHHHC
MSAEVRLRRLQQLVLDPGFLGLEPLLDLLLGVHQELGASELAQDKYVADFLQWAEPIVVRLKEV

3qxyA2

0.15

0.14

4.72

1.00

DEthreader

LKASWRQLLQNSVLL---TLQ-TYA-TDLKTDQGLLSNKEYAWQQALQVRYGQKMILHQLLELS

3tkuA1

0.49

0.48

14.06

1.23

HHsearch

-SAKVRLKKLEQLLLDGEALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKEM

4xqkA3

0.18

0.16

5.11

1.00

DEthreader

--KDPISLEF-KKFVSSLQQAAEMLSQHLITKPIFEALSE--YS--NQNVSQAMESIVSELEKA

6xt4A3

0.20

0.19

5.98

0.73

SPARKS-K

KALEIILRAAEELAKLPDPLALAAAVVAATIVVLTQP-----GSELAKKALEIIERAAEELKKS

2f8zF1

0.09

3.53

0.66

MapAlign

DAIARLKEVLEYNARAWTVGWCVELLQAFFLVADDIQICWYQKPGVGLDAINDANLLEACIYRL

2cptA

0.12

4.38

0.48

CEthreader

PNLQKAIDLASKAAQEDKAGNYEEALQLYQHAVQYFLAQGDKAKQSIRAKCTEYLDRAEKLKEY

3tkuA1

0.49

0.48

14.06

0.80

MUSTER

-SAKVRLKKLEQLLLDESALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKEM

3tkuA

0.49

0.48

14.06

1.06

HHsearch

-SAKVRLKKLEQLLLDGSALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKEM

3tkuA1

0.50

0.48

14.05

0.90

FFAS-3D

-SAKVRLKKLEQLLLDESALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKE-

5oenB

0.14

4.80

0.47

EigenThreader

SFRYTVFSLVGRLTTLVDLLLLTAGAKFLFHLRQLLKQLKEMSHMLVDLQNAQVMELLQRLLQR

(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	0.5974

(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	4nq0A	0.75	2.03	0.079	0.984	model1_4nq0A.pdb.gz
2	5ijjA	0.73	2.49	0.095	0.969	model1_5ijjA.pdb.gz
3	1z5hA	0.73	2.15	0.148	0.938	model1_1z5hA.pdb.gz
4	5cx8A	0.73	2.72	0.094	1.000	model1_5cx8A.pdb.gz
5	3myvA	0.71	2.09	0.100	0.938	model1_3myvA.pdb.gz
6	3lewA	0.64	2.71	0.129	0.953	model1_3lewA.pdb.gz
7	3zgqA	0.62	2.53	0.102	0.922	model1_3zgqA.pdb.gz
8	5iitA	0.61	3.00	0.032	0.891	model1_5iitA.pdb.gz
9	1slyA6	0.61	2.19	0.057	0.812	model1_1slyA6.pdb.gz
10	5iigA	0.55	2.95	0.136	0.906	model1_5iigA.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:0004674	1.00	protein serine/threonine kinase activity
GO:1901363	0.93	heterocyclic compound binding
GO:0097159	0.93	organic cyclic compound binding
GO:0000166	0.69	nucleotide binding
GO:0005524	0.62	ATP 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:0071704	0.99	organic substance metabolic process
GO:0044238	0.99	primary metabolic process
GO:0009987	0.99	cellular process
GO:0044260	0.98	cellular macromolecule metabolic process
GO:0044763	0.97	single-organism cellular process
GO:0016043	0.97	cellular component organization
GO:0006468	0.97	protein phosphorylation
GO:0050794	0.75	regulation of cellular process
GO:0007165	0.72	signal transduction
GO:0018105	0.65	peptidyl-serine phosphorylation
GO:0014722	0.65	regulation of skeletal muscle contraction by calcium ion signaling
GO:0008016	0.65	regulation of heart contraction
GO:0006998	0.65	nuclear envelope organization
GO:0006874	0.65	cellular calcium ion homeostasis
GO:1901360	0.56	organic cyclic compound metabolic process
GO:0016070	0.50	RNA metabolic 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:0044464	1.00	cell part
GO:0044424	0.99	intracellular part
GO:0044446	0.93	intracellular organelle part
GO:0044444	0.76	cytoplasmic part
GO:0016020	0.73	membrane
GO:0098588	0.69	bounding membrane of organelle
GO:0005886	0.67	plasma membrane
GO:0033017	0.65	sarcoplasmic reticulum membrane
GO:0031965	0.65	nuclear membrane
GO:0031307	0.65	integral component of mitochondrial outer membrane
GO:0043227	0.55	membrane-bounded organelle

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	0.067	3eabA	0.609	2.81	0.065	0.953	3.6.4.3	13,23
2	0.066	2e2aA	0.597	2.95	0.031	0.969	2.7.1.69	NA
3	0.066	1r1bA	0.534	2.49	0.038	0.797	6.1.1.15 6.1.1.17	30,56
4	0.060	1lf6A	0.593	2.72	0.066	0.953	3.2.1.3	NA
5	0.060	3g4dA	0.636	2.38	0.068	0.906	4.2.3.13	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	0.05	2o02B	0.691	2.55	0.143	0.984	0.19	III	complex1.pdb.gz	22,26,29,30,33
2	0.05	1qjbA	0.699	2.50	0.125	1.000	0.22	III	complex2.pdb.gz	22,24,27,31
3	0.03	3mhrA	0.680	2.51	0.129	0.969	0.23	III	complex3.pdb.gz	23,26,27,30,34
4	0.03	3axyC	0.677	2.72	0.109	1.000	0.27	III	complex4.pdb.gz	23,24,27,30,31,34,38
5	0.03	3m51A	0.674	2.40	0.113	0.969	0.23	YR1	complex5.pdb.gz	22,23,30
6	0.03	2btpB	0.683	2.60	0.127	0.984	0.15	III	complex6.pdb.gz	24,28,31
7	0.02	1qjbB	0.695	2.46	0.125	1.000	0.28	III	complex7.pdb.gz	10,11,14,50,56,57
8	0.02	1qja0	0.703	2.39	0.127	0.984	0.13	III	complex8.pdb.gz	24,27,50,53
9	0.02	3c23A	0.723	2.24	0.078	0.969	0.27	3AT	complex9.pdb.gz	11,28,29,30,32,59,60,62
10	0.02	3m500	0.688	2.35	0.113	0.969	0.17	III	complex10.pdb.gz	32,35,46,49,53

	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, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.