D-I-TASSER Q8IUH3-D1

D-I-TASSER results for Q8IUH3-D1

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

Input Sequence in FASTA format

>Q8IUH3 (104 residues)
MDEAGSSASGGGFRPGVDSLDEPPNSRIFLVISKYTPESVLRERFSPFGDIQDIWVVRDK
HTKESKGIAFVKFARSSQACRAMEEMHGQCLGPNDTKPIKVFIA

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MDEAGSSASGGGFRPGVDSLDEPPNSRIFLVISKYTPESVLRERFSPFGDIQDIWVVRDKHTKESKGIAFVKFARSSQACRAMEEMHGQCLGPNDTKPIKVFIA
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCHHHHHHHHHCCCCSSSSSSSSCCCCCCSCSSSSSSSCCHHHHHHHHHHHCCCSSCCCCCCSSSSSSC
Confidence	98677888889989988877899971899839999999999999960498689999865999981047999969999999999992993746899925899729
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MDEAGSSASGGGFRPGVDSLDEPPNSRIFLVISKYTPESVLRERFSPFGDIQDIWVVRDKHTKESKGIAFVKFARSSQACRAMEEMHGQCLGPNDTKPIKVFIA
Prediction	75566464645544455555753531100000356243730462156315144030031472653301010304357204501761445404664424030548
	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 AttentionPotential. 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

CCCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCHHHHHHHHHCCCCSSSSSSSSCCCCCCSCSSSSSSSCCHHHHHHHHHHHCCCSSCCCCCCSSSSSSC
MDEAGSSASGGGFRPGVDSLDEPPNSRIFLVISKYTPESVLRERFSPFGDIQDIWVVRDKHTKESKGIAFVKFARSSQACRAMEEMHGQCLGPNDTKPIKVFIA

6ff41

0.26

0.23

7.12

1.33

DEthreader

--------NPLTKKLILNSWHEYKSAWIFLGLPYELTEGDIICVFSQYGEIVNINLVRDKKTGKSKGFCFLCYEDQRSTILAVDNFNGIKIK---GRTIRVDHV

5szwA

0.26

0.24

7.42

1.85

SPARKS-K

----GHMSNGYEDHMAEDCRGDIGRTNLIVNLPQNMTQDELRSLFSSIGEVESAKLIRDKVAGHSLGYGFVNYVTAKDAERAINTLNGLRLQ---SKTIKVSYA

5uz5A

0.31

0.24

7.26

0.53

MapAlign

---------------------TDPYRTIFIGLPYDLDEIELQKYFVKFGEIEKIRIVKDKITQKSKGYAFIVFKDPISSKMAFKEIGGIQIKD---RICIVDIE

7csxA

0.99

0.79

22.09

0.30

CEthreader

---------------------MPPNSRIFLVISKYTPESVLRERFSPFGDIQDIWVVRDKHTKESKGIAFVKFARSSQACRAMEEMHGQCLGPNDTKPIKVFIA

2ku7A

0.27

0.26

7.98

1.47

MUSTER

VNCTERHVDGGSGGSGGSGGSATTKRVLYVGLAEEVDDKVLHAAFIPFGDITDIQIPLDYETEKHRGFAFVEFELAEDAAAAIDNMNESELF---GRTIRVNLA

2ku7A

0.27

0.26

7.98

0.80

HHsearch

CVNTERHVDGGSGGSGGSGGSATTKRVLYVGLAEEVDDKVLHAAFIPFGDITDIQIPLDYETEKHRGFAFVEFELAEDAAAAIDNMNESELF---GRTIRVNLA

7csxA1

1.00

0.79

22.08

1.67

FFAS-3D

----------------------PPNSRIFLVISKYTPESVLRERFSPFGDIQDIWVVRDKHTKESKGIAFVKFARSSQACRAMEEMHGQCLGPNDTKPIKVFIA

1x5oA

0.15

0.14

4.88

0.63

EigenThreader

GSSGSSGLKASGVQAQMAKQQEQDPTNLYINLPLSMDEQELENMLKPFGQVISTRILRD-SSGTSRGVGFARMESTEKCEAVIGHFNGKFIKTVSAPPLLCKFS

7csxA

0.99

0.79

22.09

1.58

CNFpred

---------------------MPPNSRIFLVISKYTPESVLRERFSPFGDIQDIWVVRDKHTKESKGIAFVKFARSSQACRAMEEMHGQCLGPNDTKPIKVFIA

5gm6V

0.22

0.19

6.05

1.17

DEthreader

------------NKIQINWHNEYKNAYIYIGLNRELTEGDILTVFSEYGVPVDVILSRDENTGESQGFAYLKYEDQRSTILAVDNLNGFKIG---GRALKIDHT

(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

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Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8022

(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 AttentionPotential, 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

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FileManager.getAtomSetCollectionFromFile(model1_6ff41.pdb.gz)

FileManager opening 1 https://zhanglab.comp.nus.edu.sg/HPmod/data/Q8IUH3/Q8IUH3-D1/model1_6ff41.pdb.gz

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The Resolver thinks Pdb

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Time for openFile(model1_6ff41.pdb.gz): 2497 ms

reading 2581 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

2581 atoms created

ModelSet: autobonding; use autobond=false to not generate bonds automatically

Jmol 14.2.13_2015.03.07 2015-03-07 10:45 DSSP analysis for model 1.1 - null

W. Kabsch and C. Sander, Biopolymers, vol 22, 1983, pp 2577-2637

We thank Wolfgang Kabsch and Chris Sander for writing the DSSP software,

and we thank the CMBI for maintaining it to the extent that it was easy to

re-engineer for our purposes. At this point in time, we make no guarantee

that this code gives precisely the same analysis as the code available via license

from CMBI at http://swift.cmbi.ru.nl/gv/dssp

All bioshapes have been deleted and must be regenerated.

NOTE: Backbone amide hydrogen positions are present and will be ignored. Their positions will be approximated, as in standard DSSP analysis.

Use SET dsspCalculateHydrogenAlways FALSE to not use this approximation.

null

2581 atoms selected

981 atoms selected

1600 atoms selected

ambientPercent = 40

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Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	6ff41	0.77	2.35	0.232	0.904	model1_6ff41.pdb.gz
2	5gm6V	0.76	1.76	0.213	0.856	model1_5gm6V.pdb.gz
3	2qfjB	0.76	2.26	0.178	0.885	model1_2qfjB.pdb.gz
4	7csxA	0.74	1.29	0.988	0.788	model1_7csxA.pdb.gz
5	2ku7A	0.74	2.71	0.248	0.885	model1_2ku7A.pdb.gz
6	5szwA	0.74	2.08	0.245	0.875	model1_5szwA.pdb.gz
7	1h2uX	0.73	2.02	0.263	0.827	model1_1h2uX.pdb.gz
8	2mkcA	0.73	1.72	0.209	0.808	model1_2mkcA.pdb.gz
9	2cq2A	0.72	2.74	0.075	0.885	model1_2cq2A.pdb.gz
10	6n7pY	0.72	2.08	0.244	0.827	model1_6n7pY.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	0.93	organic cyclic compound binding
GO:0003676	0.92	nucleic acid binding
GO:0003723	0.84	RNA binding
GO:0044822	0.60	poly(A) RNA 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:0009987	0.83	cellular process
GO:0065007	0.67	biological regulation
GO:0008152	0.65	metabolic process
GO:0050789	0.64	regulation of biological process
GO:0044237	0.62	cellular metabolic process
GO:0071704	0.61	organic substance metabolic process
GO:0050794	0.60	regulation of cellular process
GO:0044238	0.59	primary metabolic process
GO:0043170	0.55	macromolecule metabolic process
GO:0034641	0.55	cellular nitrogen compound metabolic process
GO:1901360	0.54	organic cyclic compound metabolic process
GO:0044260	0.54	cellular macromolecule metabolic process
GO:0044699	0.53	single-organism process
GO:0006139	0.53	nucleobase-containing compound metabolic process
GO:0016070	0.52	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:0043226	0.77	organelle
GO:0043229	0.74	intracellular organelle
GO:0043227	0.74	membrane-bounded organelle
GO:0043231	0.71	intracellular membrane-bounded organelle
GO:0005634	0.65	nucleus
GO:0044446	0.64	intracellular organelle part
GO:0032991	0.55	macromolecular complex
GO:0044428	0.53	nuclear 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

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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	0.106	3cnqP	0.460	2.29	0.113	0.596	3.4.21.62	28,52
2	0.106	1mwyA	0.456	2.65	0.061	0.635	3.6.3.3 3.6.3.5	85
3	0.084	1gxtA	0.471	2.72	0.069	0.663	2.1.3.-	NA
4	0.066	1fwpA	0.470	2.36	0.109	0.615	2.7.13.3	102
5	0.066	1kviA	0.454	2.73	0.071	0.625	3.6.3.4	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

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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	0.18	2kxnB	0.634	2.45	0.341	0.760	1.05	QNA	complex1.pdb.gz	31,55,56,57,68,70,72,97,98,99,100,104
2	0.07	2g4bA	0.670	1.44	0.198	0.750	0.98	RQA	complex2.pdb.gz	27,29,66,67,70,99,101,102,103
3	0.07	2kg0A	0.653	1.69	0.225	0.760	1.21	RQA	complex3.pdb.gz	31,32,33,35,64,65,87,88,99,100,102
4	0.06	1h2v1	0.723	2.05	0.289	0.798	1.29	III	complex4.pdb.gz	35,38,39,40,42,43,44,47,74,84,85,87,89,90
5	0.06	1urnB	0.667	2.02	0.321	0.750	0.89	RQA	complex5.pdb.gz	29,31,34,55,57,59,66,67,68,70,102,103,104
6	0.05	2j0s2	0.699	1.39	0.262	0.769	1.13	III	complex6.pdb.gz	25,27,29,31,52,53,55,57,66,68,70
7	0.05	1a9n1	0.660	1.69	0.260	0.731	1.24	III	complex7.pdb.gz	39,40,42,43,44,46,47,49,50,53,89,90,91,92,96
8	0.05	1a9nD	0.660	1.70	0.260	0.731	1.06	RQA	complex8.pdb.gz	29,31,34,35,38,55,56,57,58,66,67,68,70,97,100,102,103,104
9	0.04	1pgzA	0.677	2.03	0.190	0.817	0.87	UUU	complex9.pdb.gz	27,29,31,53,55,57,66,67,68,70,100,102,103,104

	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.

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References:
1.	Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.