D-I-TASSER P80098-D1

D-I-TASSER results for P80098-D1

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

Input Sequence in FASTA format

>P80098 (99 residues)
MKASAALLCLLLTAAAFSPQGLAQPVGINTSTTCCYRFINKKIPKQRLESYRRTTSSHCP
REAVIFKTKLDKEICADPTQKWVQDFMKHLDKKTQTPKL

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MKASAALLCLLLTAAAFSPQGLAQPVGINTSTTCCYRFINKKIPKQRLESYRRTTSSHCPREAVIFKTKLDKEICADPTQKWVQDFMKHLDKKTQTPKL
Prediction	CCHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCHHHSSSSSSCCCCCCCCCSSSSSCCCCCSSSCCCCCHHHHHHHHHHHHHCCCCCC
Confidence	974899999999999985554035555788876431113898993452377982699999635777616897783799818999999999950234799
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MKASAALLCLLLTAAAFSPQGLAQPVGINTSTTCCYRFINKKIPKQRLESYRRTTSSHCPREAVIFKTKLDKEICADPTQKWVQDFMKHLDKKTQTPKL
Prediction	631212221322210001133334444473344002422645134520441343456714350013314663502142736103500630574466468
	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                  80

                   |                   |                   |                   |

SS
Seq

CCHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCHHHSSSSSSCCCCCCCCCSSSSSCCCCCSSSCCCCCHHHHHHHHHHHHHCCCCCC
MKASAALLCLLLTAAAFSPQGLAQPVGINTSTTCCYRFINKKIPKQRLESYRRTTSSHCPREAVIFKTKLDKEICADPTQKWVQDFMKHLDKKTQTPKL

1esrA

0.56

0.40

11.64

1.00

DEthreader

-------------------D----S-IP-IT--CCFNVINRKIPIQRLESYTRITNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1esrA

0.56

0.42

12.21

3.28

SPARKS-K

------------------------PDSVSIPITCCFNVINRKIPIQRLESYTRITNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1mgsA

0.18

0.11

3.63

0.92

MapAlign

------------------------------LRCQCLQTLQ-GIHPKNIQSVNVKSPPHCAQTEVIATLKNGRKACLNPASPIVKKIIEKMLNS------

1mgsA

0.15

0.11

3.73

0.75

CEthreader

------------------------ASVATELRCQCLQTLQ-GIHPKNIQSVNVKSGPHCAQTEVIATLKNGRKACLNPASPIVKKIIEKMLNSDKSN--

1esrA

0.56

0.42

12.21

2.54

MUSTER

------------------------PDSVSIPITCCFNVINRKIPIQRLESYTRITNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1esrA

0.56

0.42

12.21

1.90

HHsearch

------------------------PDSVSIPITCCFNVINRKIPIQRLESYTRITNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1esrA

0.57

0.42

12.20

1.41

FFAS-3D

------------------------PDSVSIPITCCFNVINRKIPIQRLESYTRITNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLK-

1f9pA

0.16

0.13

4.35

0.75

EigenThreader

---------NLAKG-----KEESLDSDLYAELRCMCIKTTSGIHPKNIQSLEVIGGTHCNQVEVIATLKDGRKICLDPDAPRIKKIVQKKLA---GD--

1esrA

0.55

0.42

12.22

1.51

CNFpred

-----------------------MPDSVSIPITCCFNVINRKIPIQRLESYTRITNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1eotA

0.64

0.45

12.98

1.00

DEthreader

------------------------PASVPTT--CCFNLANRKIPLQRLESYRRITSK-CPQKAVIFKTKLAKDICADPKKKWVQDSMKYLDQKSPT-P-

(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	0.6223

(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	1esrA	0.66	1.31	0.547	0.717	model1_1esrA.pdb.gz
2	1donA	0.62	1.90	0.671	0.707	model1_1donA.pdb.gz
3	1nr4E	0.62	1.27	0.290	0.677	model1_1nr4E.pdb.gz
4	1eotA	0.62	1.92	0.595	0.717	model1_1eotA.pdb.gz
5	1b2tA	0.60	2.22	0.292	0.727	model1_1b2tA.pdb.gz
6	1mgsA	0.59	2.22	0.153	0.717	model1_1mgsA.pdb.gz
7	1g91A	0.57	2.38	0.324	0.697	model1_1g91A.pdb.gz
8	1eihA	0.57	2.09	0.389	0.687	model1_1eihA.pdb.gz
9	1ilqA	0.57	2.31	0.229	0.687	model1_1ilqA.pdb.gz
10	2jyoA	0.57	2.25	0.246	0.697	model1_2jyoA.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:0008009	1.00	chemokine activity
GO:0048020	0.92	CCR chemokine receptor 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:0050794	0.99	regulation of cellular process
GO:0048518	0.98	positive regulation of biological process
GO:0048584	0.97	positive regulation of response to stimulus
GO:0048522	0.96	positive regulation of cellular process
GO:0044699	0.96	single-organism process
GO:0009987	0.96	cellular process
GO:0007165	0.96	signal transduction
GO:0044763	0.95	single-organism cellular process
GO:0007166	0.95	cell surface receptor signaling pathway
GO:0050896	0.94	response to stimulus
GO:0040011	0.94	locomotion
GO:0006928	0.94	movement of cell or subcellular component
GO:0002376	0.94	immune system process
GO:0060326	0.93	cell chemotaxis
GO:0042221	0.93	response to chemical
GO:0006950	0.93	response to stress
GO:0070098	0.92	chemokine-mediated signaling pathway
GO:0030595	0.92	leukocyte chemotaxis
GO:0010604	0.92	positive regulation of macromolecule metabolic process
GO:0010033	0.92	response to organic substance
GO:0006954	0.92	inflammatory response
GO:1902533	0.91	positive regulation of intracellular signal transduction
GO:0097529	0.91	myeloid leukocyte migration
GO:0045937	0.91	positive regulation of phosphate metabolic process
GO:0032270	0.91	positive regulation of cellular protein metabolic process
GO:0007186	0.91	G-protein coupled receptor signaling pathway
GO:0001932	0.91	regulation of protein phosphorylation
GO:0072676	0.90	lymphocyte migration
GO:0071310	0.90	cellular response to organic substance
GO:0070374	0.90	positive regulation of ERK1 and ERK2 cascade
GO:0030593	0.90	neutrophil chemotaxis
GO:0002548	0.90	monocyte chemotaxis
GO:0048247	0.89	lymphocyte chemotaxis
GO:0071356	0.88	cellular response to tumor necrosis factor
GO:0071347	0.88	cellular response to interleukin-1
GO:0071346	0.88	cellular response to interferon-gamma
GO:0043547	0.88	positive regulation of GTPase activity
GO:0032103	0.78	positive regulation of response to external stimulus
GO:0080134	0.73	regulation of response to stress
GO:0031349	0.72	positive regulation of defense response
GO:0050729	0.71	positive regulation of inflammatory response

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:0044421	0.98	extracellular region part
GO:0005615	0.97	extracellular space
GO:0044464	0.67	cell 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	1dl2A	0.448	4.10	0.060	0.788	3.2.1.113	NA
2	0.060	2v6kA	0.443	4.15	0.024	0.707	5.2.1.2	NA
3	0.060	3cqdB	0.446	4.16	0.058	0.808	2.7.1.11	NA
4	0.060	1n4pB	0.458	4.44	0.071	0.818	2.5.1.59 2.5.1.-	NA
5	0.060	2d4wA	0.467	4.56	0.072	0.808	2.7.1.30	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:

No Binding sites was predicted

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

	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.