D-I-TASSER Q3C1V0-D1

D-I-TASSER results for Q3C1V0-D1

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

Input Sequence in FASTA format

>Q3C1V0 (133 residues)
MTEQVIGANSVPGIIAPDNVHVIQPSNPVASGNHLQPSEVTTYPISPKVIHCDTGRANLQ
NLLVVNQNSAAGVQSQPIGYQRQYPVGTASLQTVPGVIQYTQGTTNLQTWPGDLQNPLNA
NPGLTHTSNSSQW

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTEQVIGANSVPGIIAPDNVHVIQPSNPVASGNHLQPSEVTTYPISPKVIHCDTGRANLQNLLVVNQNSAAGVQSQPIGYQRQYPVGTASLQTVPGVIQYTQGTTNLQTWPGDLQNPLNANPGLTHTSNSSQW
Prediction	CCCCCCCCCCCCSSSCCCCCSSSCCCCCCCCCCCCCCCCSSSCCCCCCSSSSCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9622356566644761797237326884345876664210330467614660688766567546425865553346888533465432211269861451677552142799989999999886667788789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTEQVIGANSVPGIIAPDNVHVIQPSNPVASGNHLQPSEVTTYPISPKVIHCDTGRANLQNLLVVNQNSAAGVQSQPIGYQRQYPVGTASLQTVPGVIQYTQGTTNLQTWPGDLQNPLNANPGLTHTSNSSQW
Prediction	7455425455130122344332143533324354443352343434442342444444154231225444542544435443534343441433433142344345042444536434444433344564465
	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

CCCCCCCCCCCCSSSCCCCCSSSCCCCCCCCCCCCCCCCSSSCCCCCCSSSSCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCC
MTEQVIGANSVPGIIAPDNVHVIQPSNPVASGNHLQPSEVTTYPISPKVIHCDTGRANLQNLLVVNQNSAAGVQSQPIGYQRQYPVGTASLQTVPGVIQYTQGTTNLQTWPGDLQNPLNANPGLTHTSNSSQW

5ay6A

0.09

3.44

0.54

CEthreader

ANPVSGNNEYLVDIKENGVIVATGKVAYDAATNELVSSTIDYKTGSMTTTRINAAGTTVNLADLGIVNASGADDAEVVAGKLYDPSTWSMSDYAKDNSKGVKPDFEVQIPLSDSKGQRTVTLSMLKGPGPNQW

6gyeA

0.06

2.62

0.55

EigenThreader

KNIGIYFGTFIYKCASLNDGVLLVVDNDRGAQIGLPLIHHNTLENDLTFYVGEDGNEIADRSKVVTVSASTGKTTLVRRLAAPFSEEEVNSPANQGIVFLDTDERMDLPITFRHMEWEESRHEFHEELMRQLA

2ftcN

0.06

0.05

1.92

0.33

FFAS-3D

------------------------DTVEILEGKDAGKQGKVVQVIR------QRNWVVVGGLNTHYRYIGKTMDYRGTMIPSEAPLLHRQVKLVDPMDR-KPTEIEWRFTEAGERVRVSTRSGRI--------

5lj3W

0.10

3.61

0.87

SPARKS-K

PQYYVDHFNGKYNVDKCVILRDLQLETDSESMPSSLKHLTHILDLTNNDLIMIPDLSRRDDIHTLLLGRNNIVEVDGRLLPMNVQN--LTLSNNS--IRRFEDLQRLRRAPRTLKNLTLIGNQVCHLANYREH

2pygA

0.14

0.04

1.28

0.44

CNFpred

-------------LMLKDGVYLAGAG-------------------GETVIKLIDGSDQ--KITGMVRSA----------------------------------------------------------------

1fehA2

0.04

0.03

1.63

0.83

DEthreader

VIVAMAVRVTGDINGADMTIEEELQIENNG-----PFPMFTSCCPSPQ-T-EADPAMGEYSGAGIFGA------TGGVMEAALRSADF-----DIEYKRGLNHGKASLYQDEH---LSKRKSHENTALVK---

5xh8A

0.06

0.05

2.23

0.71

MapAlign

-------WYTVISGGLHEKGPAQFLYRQYDSDFQYWQWWHEPTFETGNVFSLDEYGYNPHGQIFTTIGT------------------EGSDLPVVPQLTSIHDMLWVSGTVSRNGSVSFNPNMAGFLDWGFSS

4nl6A

0.11

3.83

0.68

MUSTER

REEQNL-SDLLSPICEVAN-NIEQNAQENENESQVSTDESENSRSPGNKSDNIKPKSAPWNSFLPPPPPMPGPRLGPGKPGLKFNGPPPPPPPPPPHLLSCWLPPFPSGPPIIPPPPPICPDSLDDADALGSW

1z4xA

0.13

0.05

1.57

0.40

HHsearch

---------------------------------------------------------------------------------INDNRYINGINQFYF--SIAE---GRNLTLGPLLNMPSFIPTATTPEGKTHW

4oy4A2

0.07

2.77

0.52

CEthreader

-------LECEKMYVRDGVLTGDIHMALLLEGNAHYRCDFRTTYKAKEKIEILSHDKDYNKVKLYEHAVAHSGLMVSAIKPDEGNVNGHHFVIDGDGTGKPYEGKQTMDLEVKEGGPLPFAFDILTTAFNRVF

(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	0.5379

(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	3v4pA	0.46	4.50	0.103	0.767	model1_3v4pA.pdb.gz
2	2wdaA	0.45	4.58	0.056	0.767	model1_2wdaA.pdb.gz
3	3zwuA	0.45	4.63	0.037	0.782	model1_3zwuA.pdb.gz
4	2q1fA2	0.44	4.35	0.059	0.707	model1_2q1fA2.pdb.gz
5	1hn0A	0.43	4.65	0.070	0.722	model1_1hn0A.pdb.gz
6	3vi3A1	0.42	4.41	0.029	0.699	model1_3vi3A1.pdb.gz
7	3fcsA	0.42	4.76	0.080	0.722	model1_3fcsA.pdb.gz
8	1j0nA2	0.42	5.06	0.060	0.774	model1_1j0nA2.pdb.gz
9	1hmwA2	0.41	5.03	0.088	0.767	model1_1hmwA2.pdb.gz
10	3k71G2	0.40	4.99	0.075	0.729	model1_3k71G2.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:0003824	0.48	catalytic activity
GO:0005201	0.44	extracellular matrix structural constituent
GO:0016835	0.39	carbon-oxygen lyase activity
GO:0043169	0.30	cation 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:0065007	0.66	biological regulation
GO:0044699	0.66	single-organism process
GO:0009987	0.62	cellular process
GO:0032501	0.61	multicellular organismal process
GO:0065008	0.59	regulation of biological quality
GO:0044763	0.59	single-organism cellular process
GO:0044707	0.59	single-multicellular organism process
GO:0048731	0.56	system development
GO:0044767	0.56	single-organism developmental process
GO:0009653	0.56	anatomical structure morphogenesis
GO:0007267	0.53	cell-cell signaling
GO:0046331	0.50	lateral inhibition
GO:0044719	0.50	regulation of imaginal disc-derived wing size
GO:0040005	0.50	chitin-based cuticle attachment to epithelium
GO:0008362	0.50	chitin-based embryonic cuticle biosynthetic process
GO:0007475	0.50	apposition of dorsal and ventral imaginal disc-derived wing surfaces
GO:0007424	0.50	open tracheal system development

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	0.80	cell part
GO:0044421	0.55	extracellular region part
GO:0044424	0.47	intracellular part
GO:0005886	0.45	plasma membrane
GO:0044459	0.44	plasma membrane part
GO:0016021	0.44	integral component of membrane
GO:0031012	0.42	extracellular matrix
GO:0043234	0.40	protein complex
GO:0009986	0.36	cell surface
GO:0008305	0.36	integrin complex
GO:0043227	0.32	membrane-bounded organelle
GO:0005576	0.32	extracellular region

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	1lrwC	0.424	4.45	0.049	0.714	1.1.99.8	93
2	0.060	1cb8A	0.434	4.20	0.078	0.692	4.2.2.5	NA
3	0.060	1n1zA	0.421	4.94	0.047	0.744	5.5.1.8	NA
4	0.060	1ojnA	0.423	4.24	0.043	0.684	4.2.2.1	NA
5	0.060	1q0lA	0.429	4.40	0.050	0.744	1.1.1.267	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	0.01	3pbrA	0.443	5.39	0.056	0.880	0.16	MER	complex1.pdb.gz	92,117,119
2	0.01	1q0hA	0.425	4.72	0.034	0.744	0.22	FOM	complex2.pdb.gz	96,97,119
3	0.01	3pbtA	0.445	5.51	0.056	0.880	0.15	MC8	complex3.pdb.gz	19,21,42,43,90,91,92,123,124
4	0.01	1rwcA	0.423	4.35	0.117	0.692	0.15	UUU	complex4.pdb.gz	38,39,40
5	0.01	3a06A	0.439	4.38	0.050	0.744	0.28	FOM	complex5.pdb.gz	40,41,96
6	0.01	3a06B	0.435	4.47	0.088	0.744	0.14	NDP	complex6.pdb.gz	10,11,30,31,71,101,102,103
7	0.01	1aorA	0.443	4.71	0.090	0.797	0.23	SF4	complex7.pdb.gz	42,95,96,111,112,113
8	0.01	3pboA	0.370	5.33	0.068	0.714	0.12	CAZ	complex8.pdb.gz	8,9,31,37
9	0.01	3anlA	0.440	4.38	0.042	0.752	0.13	NDP	complex9.pdb.gz	69,70,102,103,104
10	0.01	1q0lA	0.429	4.40	0.050	0.744	0.13	NDP	complex10.pdb.gz	31,32,69,71,84

	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.