D-I-TASSER Q96C45-D8

D-I-TASSER results for Q96C45-D8

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

Input Sequence in FASTA format

>Q96C45 (116 residues)
HICNLLTETATLCLDVDNKNNNEMAAPLLFSLLDILHSMLTYTSGIVRLALQAQKSGSGE
DPQAAEDLLLLNRPLTDLISLLIPLLPNEDPEIFDVSSKCLSILVQLYGGENPDSL

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| HICNLLTETATLCLDVDNKNNNEMAAPLLFSLLDILHSMLTYTSGIVRLALQAQKSGSGEDPQAAEDLLLLNRPLTDLISLLIPLLPNEDPEIFDVSSKCLSILVQLYGGENPDSL
Prediction	CCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHCCCCCCCC
Confidence	91037999999999622258716799999999999999999988999999998851788660689999982784678999999852589925889999999999999858998889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| HICNLLTETATLCLDVDNKNNNEMAAPLLFSLLDILHSMLTYTSGIVRLALQAQKSGSGEDPQAAEDLLLLNRPLTDLISLLIPLLPNEDPEIFDVSSKCLSILVQLYGGENPDSL
Prediction	74031234203210324555646322210231142032104312430331031346565653431431021442134024200400246355135301400200020113735748
	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

                   |                   |                   |                   |                   |

SS
Seq

CCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHCCCCCCCC
HICNLLTETATLCLDVDNKNNNEMAAPLLFSLLDILHSMLTYTSGIVRLALQAQKSGSGEDPQAAEDLLLLNRPLTDLISLLIPLLPNEDPEIFDVSSKCLSILVQLYGGENPDSL

2xheB

0.10

3.78

1.33

DEthreader

DIEQAIEQVAQLHTESLVAVDRDRLNEKLQDTMARISALGNKIRADLKQIEKENKRAQGLRQSQHSSLSRKFKVMTRYNDVQAENKRYRHKDIQQ-LERSLLELHEMFTMSTVASQ

5cwjA

0.13

0.12

4.19

0.69

SPARKS-K

SLRQAIEDVAQLAKKS---QDSEVLEEAIRVILRIAKESLRQAIRAVAEIAKE-----AQDSEVLEEAIRVILGSEEALRQAIRAVAAQDPRVLEEAIRVIRQIAEESGSEEARRQ

5t8vA3

0.09

0.08

2.99

0.76

MapAlign

-LRLLMLMMVGLVENDKS--SIMAKNMALELLGTMCAAISKLRGHTLEYLQSRSNEDAQ-LSSAMTFIISECEAFGAILNILLNSMASDQPTVRSKSLKSINQVMEAD--------

5cwnA1

0.11

0.09

3.09

0.51

CEthreader

EILERAKESLERAREASERGDEEEFRKAAEKALELAKRLVEQAKKEGD--------------------PELVLEAAKVALRVAELAANGDKEVFKKAAESALEVAKRL--------

5ifeC

0.16

5.42

0.53

MUSTER

KLEEQLIDGILYAFQEQTTEDSVMLNGFGTVVNALGKRVKPYLPQICGTVLWRLNNKSAKVRQQAADLISRTAVMGHLGVVLYEYLGEEYPEVLGSILGALKAIVNVIGMHKMTPP

6bq1A

0.17

0.16

5.41

0.51

HHsearch

GMMQCVRRVADKYLSGLVDPHLLWSGTVLKTMLDILQTLSLSLSADIHKDQPYYDDAPVPDAARCGMILMKWAPT-VTKSHLQEYLNKHQNHGMEAIGNEVTRLVRLDPGAVSDVP

1qgkA2

0.13

0.12

4.17

0.69

FFAS-3D

-LVPILTQTLTKQDENDDDDDWNPCKAAGVCLMLLATCCEDDIVPHVLPFIKEHIKNPDWRYRDAAVMAFLKPLVIQAMPTLIELMKDPSVVVRDTAAWTVGRICEL---------

5oenB

0.11

4.02

0.80

EigenThreader

VDIEFLVRSIRQLKDEQDVFSFDRMRKEVLDISKGLVGRLTTLVDLLLPKLDEWKLQLEQLEQWLTAGAKFLFHLRQLLKQLKEMSHMLGDMFGQGVDLQNAQVMELLQRLLQRS-

5cwmA

0.13

0.11

3.89

0.65

CNFpred

EAARLAKRVLELAEKQ-------GDPEVALRAVELVVRVAELLLRIAKES---------GSEEALERALRVAEEAARLAKRVLELAEKGDPEVARRAVELVKRVAELLERIARESG

1y1uA

0.08

3.09

1.33

DEthreader

DTENELKKLQQTQEYFIIYLEAQTLQQYRVELAEKHQKTLQLLRKQQTIILDDLIQRREVLQSWCEKLAEIIWQNRQQIRRAEHCQQPIPGPVEEMLAEVNATITDIISAL-VTST

(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	0.7038

(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	1y1uA	0.81	2.27	0.078	1.000	model1_1y1uA.pdb.gz
2	3c98B	0.80	2.11	0.078	0.974	model1_3c98B.pdb.gz
3	5oenB	0.79	2.25	0.104	0.991	model1_5oenB.pdb.gz
4	2xheB	0.78	2.38	0.078	1.000	model1_2xheB.pdb.gz
5	1yvlB2	0.78	2.34	0.079	0.983	model1_1yvlB2.pdb.gz
6	1bg1A	0.77	2.66	0.087	0.991	model1_1bg1A.pdb.gz
7	2iubG	0.76	2.24	0.119	0.931	model1_2iubG.pdb.gz
8	1fioA	0.73	2.60	0.088	0.974	model1_1fioA.pdb.gz
9	4egwA2	0.68	2.13	0.063	0.828	model1_4egwA2.pdb.gz
10	1uusA	0.60	2.88	0.083	0.828	model1_1uusA.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:0097159	0.72	organic cyclic compound binding
GO:1901363	0.71	heterocyclic compound binding
GO:0003676	0.59	nucleic acid binding
GO:0005102	0.58	receptor binding
GO:0019899	0.57	enzyme binding
GO:0044877	0.56	macromolecular complex binding
GO:0019900	0.56	kinase binding
GO:0003677	0.56	DNA binding
GO:0098531	0.55	transcription factor activity, direct ligand regulated sequence-specific DNA binding
GO:0070491	0.55	repressing transcription factor binding
GO:0048020	0.55	CCR chemokine receptor binding
GO:0043566	0.55	structure-specific DNA binding
GO:0035258	0.55	steroid hormone receptor binding
GO:0003682	0.55	chromatin binding
GO:0001228	0.55	transcriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific binding
GO:0001085	0.55	RNA polymerase II transcription factor binding
GO:0000987	0.55	core promoter proximal region sequence-specific DNA binding
GO:0000982	0.55	transcription factor activity, RNA polymerase II core promoter proximal region sequence-specific binding
GO:0000977	0.55	RNA polymerase II regulatory region sequence-specific DNA 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:2001222	1.00	regulation of neuron migration
GO:1900744	1.00	regulation of p38MAPK cascade
GO:0090036	1.00	regulation of protein kinase C signaling
GO:0046328	1.00	regulation of JNK cascade
GO:0010975	1.00	regulation of neuron projection development
GO:0000226	1.00	microtubule cytoskeleton organization
GO:0032502	0.50	developmental 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	0.99	cell part
GO:0044424	0.96	intracellular part
GO:0044444	0.80	cytoplasmic part
GO:0043226	0.69	organelle
GO:0016020	0.69	membrane
GO:0043231	0.68	intracellular membrane-bounded organelle
GO:0044422	0.63	organelle part
GO:0044446	0.62	intracellular organelle part
GO:0032991	0.62	macromolecular complex
GO:0005737	0.59	cytoplasm
GO:0005634	0.55	nucleus
GO:0005829	0.53	cytosol
GO:0044425	0.52	membrane 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	0.094	2e2aA	0.635	2.35	0.066	0.784	2.7.1.69	NA
2	0.073	3eabA	0.544	2.66	0.047	0.741	3.6.4.3	NA
3	0.067	1cxzB	0.506	3.06	0.150	0.690	2.7.11.13	NA
4	0.067	3k1sA	0.589	2.65	0.108	0.767	2.7.1.69	NA
5	0.060	3evhA	0.582	3.13	0.021	0.793	4.2.2.3	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	0.02	3bk9B	0.678	3.45	0.089	0.948	0.31	HEM	complex1.pdb.gz	40,43,47,69,72
2	0.02	3p1oA	0.654	2.89	0.096	0.905	0.20	FSC	complex2.pdb.gz	6,103,104,107,108
3	0.02	2noxI	0.679	3.51	0.089	0.957	0.14	HEM	complex3.pdb.gz	101,105,108,109,112
4	0.02	3e08G	0.682	3.44	0.089	0.948	0.12	HEM	complex4.pdb.gz	103,107,110
5	0.02	1qja0	0.616	3.07	0.106	0.879	0.17	III	complex5.pdb.gz	71,74,75,78,100,104,108,111

	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.