D-I-TASSER Q6IA17-D1

D-I-TASSER results for Q6IA17-D1

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

Input Sequence in FASTA format

>Q6IA17 (113 residues)
MPGVCDRAPDFLSPSEDQVLRPALGSSVALNCTAWVVSGPHCSLPSVQWLKDGLPLGIGG
HYSLHEYSWVKANLSEVLVSSVLGVNVTSTEVYGAFTCSIQNISFSSFTLQRA

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MPGVCDRAPDFLSPSEDQVLRPALGSSVALNCTAWVVSGPHCSLPSVQWLKDGLPLGIGGHYSLHEYSWVKANLSEVLVSSVLGVNVTSTEVYGAFTCSIQNISFSSFTLQRA
Prediction	CCCCCCCCCSSSCCCCCCSSSSCCCCSSSSSSSSSSCCCCCCCCCSSSSSSCCSSCCCCCCSSSCCCCSCCCCCSSSSSSSSSSSSCCCHHHCSSSSSSSSSCCCCCSSSSCC
Confidence	98757899723137887175412891799997997347899999724996299686888620211220103562147777899994057667848999999468871888529
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MPGVCDRAPDFLSPSEDQVLRPALGSSVALNCTAWVVSGPHCSLPSVQWLKDGLPLGIGGHYSLHEYSWVKANLSEVLVSSVLGVNVTSTEVYGAFTCSIQNISFSSFTLQRA
Prediction	84744743151355564541454344404040313246577344140302344421565433434544334552442222130304434462324020304244434241458
	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

CCCCCCCCCSSSCCCCCCSSSSCCCCSSSSSSSSSSCCCCCCCCCSSSSSSCCSSCCCCCCSSSCCCCSCCCCCSSSSSSSSSSSSCCCHHHCSSSSSSSSSCCCCCSSSSCC
MPGVCDRAPDFLSPSEDQVLRPALGSSVALNCTAWVVSGPHCSLPSVQWLKDGLPLGIGGHYSLHEYSWVKANLSEVLVSSVLGVNVTSTEVYGAFTCSIQNISFSSFTLQRA

4yfcB

0.23

7.20

1.33

DEthreader

EKPLTDKPPKLLYPMKLTVQETQLGGSANLTCRAFFGYS-GDVSPLIYWMKGEKFIELENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENRRHASVLLHKR

4yfcB3

0.24

7.44

1.17

SPARKS-K

TAPLTDKPPKLLYPMELTVQETQLGGSANLTCRAFFGYSGD-VSPLIYWMKGEKFILDENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENGNHASVLLHKR

4yfcB

0.25

0.24

7.41

0.71

MapAlign

----TDKPPKLLYPSKLTVQETQLGGSANLTCRAFFGYS-GDVSPLIYWMKGEKFIEDENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENRRHASVLLHKR

4yfcB3

0.24

7.44

0.56

CEthreader

TAPLTDKPPKLLYPMELTVQETQLGGSANLTCRAFFGYSG-DVSPLIYWMKGEKFIEDENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENGRHASVLLHKR

4yfcB3

0.23

7.20

1.12

MUSTER

TAPLTDKPPKLLYPMKLTVQETQLGGSANLTCRAFFGYS-GDVSPLIYWMKGEKFIEDENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENGNHASVLLHKR

6iaaA2

0.18

0.14

4.59

0.41

HHsearch

------APPQFVVRPR--DQIVAQGRTVTFPCETK--GNPQ---PAVFWQKEGSQNLLNSRCSV-------------SPTGDLTITNIQRSDAGYYICQALTVALAQLEVTDV

4yfcB3

0.25

0.24

7.42

1.65

FFAS-3D

---LTDKPPKLLYPMESKVQETQLGGSANLTCRAFF-GYSGDVSPLIYWMKGEKFIEDLDRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENGNGASVLLHKR

4yfcB3

0.23

7.20

0.43

EigenThreader

TAPLTDKPPKLLYPMESKLQETQLGGSANLTCRAFFGYSGDV-SPLIYWMKGEKFILDENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENGNHASVLLHKR

4yfcB

0.23

7.19

1.49

CNFpred

TAPLTDKPPKLLYPMKLTVQETQLGGSANLTCRAFFGYS-GDVSPLIYWMKGEKFIE-ENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENRRHASVLLHKR

4yfcB3

0.23

7.20

1.33

DEthreader

TAPLTDKPPKLLYPMKLTVQETQLGGSANLTCRAFFGYS-GDVSPLIYWMKGEKFIELENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENRRHASVLLHKR

(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	0.904

(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	4yfcB	0.92	1.31	0.232	0.991	model1_4yfcB.pdb.gz
2	1iraY	0.82	1.99	0.198	0.929	model1_1iraY.pdb.gz
3	3wo4C	0.80	1.81	0.208	0.938	model1_3wo4C.pdb.gz
4	6eg0B	0.78	1.73	0.200	0.885	model1_6eg0B.pdb.gz
5	6efyA	0.78	1.86	0.230	0.885	model1_6efyA.pdb.gz
6	2o26X	0.78	1.96	0.150	0.885	model1_2o26X.pdb.gz
7	6efzA	0.77	1.80	0.152	0.876	model1_6efzA.pdb.gz
8	4r6uC	0.77	2.05	0.182	0.876	model1_4r6uC.pdb.gz
9	3f8uD	0.76	2.64	0.118	0.947	model1_3f8uD.pdb.gz
10	3o4oB	0.76	2.41	0.130	0.956	model1_3o4oB.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:1901363	0.63	heterocyclic compound binding
GO:0097159	0.63	organic cyclic compound binding
GO:0097367	0.61	carbohydrate derivative binding
GO:0036094	0.61	small molecule binding
GO:0003824	0.61	catalytic activity
GO:0005524	0.60	ATP binding
GO:0004872	0.60	receptor activity
GO:0016740	0.58	transferase activity
GO:0004871	0.58	signal transducer activity
GO:0004672	0.57	protein kinase activity
GO:0004888	0.56	transmembrane signaling receptor activity
GO:0004674	0.56	protein serine/threonine kinase activity
GO:0008046	0.53	axon guidance 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:0045079	1.00	negative regulation of chemokine biosynthetic process
GO:0043433	1.00	negative regulation of sequence-specific DNA binding transcription factor activity
GO:0006953	1.00	acute-phase response
GO:0001960	1.00	negative regulation of cytokine-mediated signaling pathway

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:0016020	1.00	membrane
GO:0044464	0.74	cell part
GO:0044424	0.62	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	0.256	2edwA	0.660	2.43	0.196	0.805	2.7.11.1	32,56,62,107
2	0.242	2gqhA	0.643	2.41	0.196	0.779	2.7.11.1	56,62,64,107,109
3	0.197	2edrA	0.654	2.38	0.185	0.814	2.7.11.1	18,32,106
4	0.194	2cknA	0.584	2.72	0.163	0.761	2.7.10.1	46,50,52
5	0.167	2edtA	0.642	2.35	0.178	0.788	2.7.11.1	107,109

	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	0.16	1bqh0	0.658	2.36	0.215	0.805	0.78	III	complex1.pdb.gz	52,53,55,95,97,101,105,106,107
2	0.12	3mv9E	0.687	2.93	0.149	0.894	0.69	III	complex2.pdb.gz	49,50,51,54,97,98
3	0.12	3dxaJ	0.686	2.95	0.158	0.894	0.60	III	complex3.pdb.gz	52,53,95,97,98,107
4	0.03	2yd8A	0.696	2.06	0.185	0.814	0.51	SCR	complex4.pdb.gz	51,52,61,62
5	0.03	2l7uA	0.575	2.23	0.159	0.699	0.76	III	complex5.pdb.gz	50,51,95,97,98,99,105,106,107,109

	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.