D-I-TASSER Q96DA6-D1

D-I-TASSER results for Q96DA6-D1

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

Input Sequence in FASTA format

>Q96DA6 (40 residues)
MASTVVAVGLTIAAAGFAGRYVLQAMKHMEPQVKQVFQSL

Predicted Secondary Structure

Sequence	20 40 \| \| MASTVVAVGLTIAAAGFAGRYVLQAMKHMEPQVKQVFQSL
Prediction	CCCSSSSSCCHHHHHCCCHHHHHHHHHHHCHHHHHHHHHC
Confidence	9841676412133302223899999996138999999729
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 \| \| MASTVVAVGLTIAAAGFAGRYVLQAMKHMEPQVKQVFQSL
Prediction	7443333333333333333421142154245414512676
	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

                   |                   |

SS
Seq

CCCSSSSSCCHHHHHCCCHHHHHHHHHHHCHHHHHHHHHC
MASTVVAVGLTIAAAGFAGRYVLQAMKHMEPQVKQVFQSL

6z1aB

0.12

4.38

1.67

DEthreader

KEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIAL

3dl8C

0.09

0.07

2.88

0.85

SPARKS-K

ATISVIIFSLAIGVYLWILDLTFTKIISFILSLR------

6idpA

0.08

0.07

3.00

0.68

MapAlign

CLWLGAHFYGIEGLFIGALVGNIIAGWAAWLAYQKALRS-

6idpA

0.07

3.02

0.39

CEthreader

LWLGAHFYGIEGLFIGALVGNIIAGWAAWLAYQKALRSEN

5lj3S2

0.16

0.15

4.97

0.89

MUSTER

---KEAKIVLLQKYITFEARKLYRRYLELNPQSWIEFAMY

5ekeA

0.15

5.05

0.33

HHsearch

MVAILFLGGVQLISLGVIGEYLGRVYEEVKARPLYLVSDL

2tmaA3

0.18

0.17

5.70

0.37

FFAS-3D

-ARKLVIIESDLERAEERAELSEGKCAELEEEIKTVTNNL

6uz0A2

0.10

3.70

0.32

EigenThreader

YMIFFMLVIFLGSFYLVNLILAVVAMAYEEQNQATIAETE

3k07A

0.07

3.02

0.50

CNFpred

LNANIMSLGGIAIAVGAMVDAAIVMIENAHKRLEEWQHQH

5m88A

0.03

1.68

1.67

DEthreader

LKAFQDEWDALVLETYTTREQLARVREELATALYQHDAAV

(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	0.4793

(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	6c0fw	0.82	1.43	0.051	0.975	model1_6c0fw.pdb.gz
2	5mkkA	0.81	1.44	0.200	1.000	model1_5mkkA.pdb.gz
3	2azeA	0.81	1.56	0.077	0.975	model1_2azeA.pdb.gz
4	1mhsA3	0.81	1.64	0.026	0.975	model1_1mhsA3.pdb.gz
5	6ww2R	0.81	1.49	0.051	0.975	model1_6ww2R.pdb.gz
6	5uenA	0.81	1.55	0.025	1.000	model1_5uenA.pdb.gz
7	5ochA1	0.81	1.44	0.103	0.975	model1_5ochA1.pdb.gz
8	2w6dA2	0.81	1.51	0.051	0.975	model1_2w6dA2.pdb.gz
9	6y09C	0.81	1.54	0.051	0.975	model1_6y09C.pdb.gz
10	5td8B	0.80	1.50	0.026	0.975	model1_5td8B.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	0.58	heterocyclic compound binding
GO:0097159	0.58	organic cyclic compound binding
GO:0000166	0.50	nucleotide 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:0044699	1.00	single-organism process
GO:0048806	0.84	genitalia development
GO:0007601	0.84	visual perception
GO:0009987	0.79	cellular process
GO:0051179	0.69	localization
GO:0006810	0.68	transport
GO:0015031	0.67	protein transport
GO:0006886	0.66	intracellular protein transport
GO:0072655	0.65	establishment of protein localization to mitochondrion
GO:0070585	0.65	protein localization to mitochondrion
GO:0006839	0.65	mitochondrial transport
GO:0006605	0.50	protein targeting

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:0044429	1.00	mitochondrial part
GO:0043234	1.00	protein complex
GO:0043226	0.88	organelle
GO:0043231	0.87	intracellular membrane-bounded organelle
GO:0016020	0.87	membrane
GO:0005743	0.85	mitochondrial inner membrane
GO:0005739	0.85	mitochondrion
GO:0044425	0.66	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	0.251	3e7kH	0.688	1.76	0.079	0.950	2.7.11.1	20,24
2	0.213	1z8yN	0.629	1.80	0.028	0.900	3.4.21.90	22
3	0.186	2jwaA	0.643	2.28	0.025	0.825	2.7.10.1	19
4	0.173	1wt6B	0.675	1.74	0.077	0.975	2.7.11.1	10
5	0.128	2k9yA	0.584	1.94	0.079	0.800	2.7.10.1	16,23

	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	0.06	1su4A	0.768	1.68	0.077	0.975	0.51	NA	complex1.pdb.gz	11,13,16
2	0.04	2dqsA	0.683	1.95	0.077	0.975	0.54	PTY	complex2.pdb.gz	12,16,23
3	0.04	1gd20	0.787	1.47	0.128	0.975	0.99	III	complex3.pdb.gz	4,5,7,8,12,13,16,19,22,23,26,27,30,33,34,36,37
4	0.04	1gd2F	0.698	2.07	0.132	0.925	1.11	QNA	complex4.pdb.gz	5,8,13,14,17,20
5	0.03	1ik9A	0.788	1.49	0.077	0.975	0.99	III	complex5.pdb.gz	5,9,12,13,16,17,20,23,24,28

	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.