D-I-TASSER Q99784-D1

D-I-TASSER results for Q99784-D1

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

Input Sequence in FASTA format

>Q99784 (130 residues)
MSVPLLKIGVVLSTMAMITNWMSQTLPSLVGLNTTKLSAAGGGTLDRSTGVLPTNPEESW
QVYSSAQDSEGRCICTVVAPQQTMCSRDARTKQLRQLLEKVQNMSQSIEVLDRRTQRDLQ
YVEKMENQMK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSVPLLKIGVVLSTMAMITNWMSQTLPSLVGLNTTKLSAAGGGTLDRSTGVLPTNPEESWQVYSSAQDSEGRCICTVVAPQQTMCSRDARTKQLRQLLEKVQNMSQSIEVLDRRTQRDLQYVEKMENQMK
Prediction	CCCCHHHHHHHHHHHHHHHHHHHHHCHHHHCCCCCCSCCCCCCCCCCSSSCCCCCCCCCSSSSSSCCCCCCCSSSSSSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
Confidence	9963133677788889888888752035634566411137999632222023799887458986224899967999964785534677357999999999997999999999886999999999998619
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSVPLLKIGVVLSTMAMITNWMSQTLPSLVGLNTTKLSAAGGGTLDRSTGVLPTNPEESWQVYSSAQDSEGRCICTVVAPQQTMCSRDARTKQLRQLLEKVQNMSQSIEVLDRRTQRDLQYVEKMENQMK
Prediction	8634424113213212212422453132113143341444654446423433344474313223336346130101032335521575443531450264045134315313443453153046256438
	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                 100                 120

                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCHHHHHHHHHHHHHHHHHHHHHCHHHHCCCCCCSCCCCCCCCCCSSSCCCCCCCCCSSSSSSCCCCCCCSSSSSSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
MSVPLLKIGVVLSTMAMITNWMSQTLPSLVGLNTTKLSAAGGGTLDRSTGVLPTNPEESWQVYSSAQDSEGRCICTVVAPQQTMCSRDARTKQLRQLLEKVQNMSQSIEVLDRRTQRDLQYVEKMENQMK

5ytiA2

0.10

0.08

2.87

1.17

DEthreader

QNNRQAADSALRLEEGILSNAVNSLHRLREIQLAVEQA--------------------------LLNLDYAVFVQINLKPYTSVE-KAATQTENNQLLAQIDSALGHILSVQSDLGARLNQLETAEKANN

1fxkC

0.08

0.07

2.74

0.64

CEthreader

IVAQLNIYQSQVELIQQQMEAVRATISELEILEKT-----------------LSDIQGKDGSETLVPVGAGSFIKAELKDTSEVIIKKNFEDAMESIKSQKNELESTLQKMGENLRAITDIMMKLSPQAE

6tnfB

0.11

3.91

0.52

EigenThreader

NSKETQLLITILSTLSKQFLQFLTWTVKICKENALEDSPVSLLRELAQDIHACLGDIDQDVEIESRSHFAIVNVKLVQTALPAGSCVDSLLRSLSKTYAILTSLIKHYIQACRSTGRLEKLVKLSGSHLT

6bx3F

0.13

0.12

4.25

0.53

FFAS-3D

----LELLEVYLGWLDNVYTEMRKLDDDAASHVECGKEDNICGYCSTYERIPCSVEEFVRDFGSNEEATKIHEVC-----TKWKCNRHLDQEQYLQQIDSLESMQERLQHLIQARKKQLN-IQYYEEILR

6w9sA

0.12

4.32

0.69

SPARKS-K

SSSRLELKKQIIKALGSGGEIMPLVLIDFYKININIYLNHCKVNNFDKKAINLINAGNHYNALTMNSPGDGNCLYHAVPYGNELQKDKPLKESLKTHFDKDQFVEQVKCILISEANKILDKVAQYSGVK-

1gcuA

0.11

0.10

3.60

0.49

CNFpred

------RFGFPAFSGISRLTWLVSLFGELSLISATLEER----QYMKMTVQLETKGLLSWIEEKGPGL--RNRYVNFQFT-SVGVNKNIFLKDQDIFVQKLLDSAEDLAAEKKRIMHCLGLASDIQKLCH

5ziyA

0.05

2.12

1.17

DEthreader

LANMEQMQKDIADSKNVLTQTENTLQGVLSLQILKVYNENL--PFTED--------------GTYQGGVAFRGLLITLQMADQKA-LKPLLEENKQNLDGIINRTTEVGSTMNTMETFKTILSEQNVALQ

5ziyA

0.09

3.47

0.82

MapAlign

IADSKNVLTQTENTLQGVLKSLTRADQLTVELQAIGVEIDQILKQVVYLANTKEQGRYIFGGDSLPFTEDGTYQGGKFRNGEALLSP-VIKTLKQMLKPLLEENKQNLDGIINRTTEVGSTMNTMETF--

2zdiC

0.11

3.86

0.48

MUSTER

AQNNLEKLAYEYQVLQAQAQILAQNLELLN-VQTVRLENLKKIEEEKPEILVPIGAG----SFLKGVIVDKNNAIVSV-IDESFLEKKEYDEAIKKTQGALAELEKRIGEVARKAQEVQQKQSMTSFKVK

1vt4I3

0.15

0.13

4.38

0.64

HHsearch

LIPPYLDQYFYSHIGHHLKNIEHPERMTLFRMVFLDFRF-----LEQKIRH-------DST----AWNASGSILNTLKFYKPYICDNDPKYERLVNAIDFLPKI---EENLICSKYTDLLRIALMAEAHK

(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	0.6154

(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	5ziyA	0.69	3.31	0.051	0.908	model1_5ziyA.pdb.gz
2	5wjtA	0.67	2.79	0.073	0.839	model1_5wjtA.pdb.gz
3	5mawD	0.67	2.78	0.061	0.823	model1_5mawD.pdb.gz
4	1ucuA1	0.66	3.14	0.070	0.877	model1_1ucuA1.pdb.gz
5	5ytiA	0.66	3.03	0.081	0.839	model1_5ytiA.pdb.gz
6	5wk5A	0.66	3.14	0.080	0.869	model1_5wk5A.pdb.gz
7	6sihA	0.65	3.06	0.080	0.831	model1_6sihA.pdb.gz
8	4nx9A1	0.64	2.85	0.081	0.808	model1_4nx9A1.pdb.gz
9	2zbiB1	0.61	2.89	0.066	0.754	model1_2zbiB1.pdb.gz
10	3v47C	0.58	3.55	0.059	0.785	model1_3v47C.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:0015075	0.24	ion transmembrane transporter activity
GO:0001540	0.23	beta-amyloid binding
GO:0005216	0.22	ion channel activity
GO:0022836	0.19	gated channel activity
GO:0004872	0.18	receptor activity
GO:0099600	0.16	transmembrane receptor activity
GO:0003824	0.15	catalytic activity
GO:0005230	0.14	extracellular ligand-gated ion channel activity
GO:0004871	0.13	signal transducer activity
GO:0004888	0.11	transmembrane signaling receptor 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:0044699	0.99	single-organism process
GO:0009987	0.99	cellular process
GO:0044763	0.98	single-organism cellular process
GO:0048869	0.95	cellular developmental process
GO:0044767	0.95	single-organism developmental process
GO:0065007	0.87	biological regulation
GO:0016043	0.87	cellular component organization
GO:0050789	0.86	regulation of biological process
GO:0032989	0.86	cellular component morphogenesis
GO:0050794	0.83	regulation of cellular process
GO:0048518	0.81	positive regulation of biological process
GO:0051094	0.80	positive regulation of developmental process
GO:0048522	0.77	positive regulation of cellular process
GO:0045595	0.77	regulation of cell differentiation
GO:0045597	0.76	positive regulation of cell differentiation
GO:2000026	0.75	regulation of multicellular organismal development
GO:0051240	0.74	positive regulation of multicellular organismal process
GO:0060255	0.72	regulation of macromolecule metabolic process
GO:0051128	0.72	regulation of cellular component organization
GO:0048519	0.72	negative regulation of biological process
GO:0048646	0.71	anatomical structure formation involved in morphogenesis
GO:0010770	0.71	positive regulation of cell morphogenesis involved in differentiation
GO:0010628	0.71	positive regulation of gene expression
GO:0009892	0.71	negative regulation of metabolic process
GO:0060317	0.70	cardiac epithelial to mesenchymal transition
GO:0010718	0.70	positive regulation of epithelial to mesenchymal transition
GO:0010629	0.70	negative regulation of gene expression
GO:0003190	0.70	atrioventricular valve formation

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:0005623	0.84	cell
GO:0044464	0.76	cell part
GO:0044424	0.53	intracellular 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	1clqA	0.531	3.95	0.028	0.761	2.7.7.7	NA
2	0.060	3hjzA	0.538	4.67	0.103	0.839	2.2.1.2	NA
3	0.060	3i9wA	0.517	3.25	0.073	0.739	2.7.13.3	NA
4	0.060	1occA	0.474	4.61	0.048	0.769	1.9.3.1	NA
5	0.060	2b5uA	0.514	2.40	0.017	0.623	3.1.-.-	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:

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	0.02	1l8d0	0.533	2.75	0.085	0.661	0.70	III	complex1.pdb.gz	24,27,31,97,101
	2	0.01	1g5z0	0.530	3.90	0.065	0.785	0.44	III	complex2.pdb.gz	9,12,20,23,24,123,126

	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.