D-I-TASSER Q16348-D5

D-I-TASSER results for Q16348-D5

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

Input Sequence in FASTA format

>Q16348 (93 residues)
SRTTNGMTTVRFVNTLHKDVNISLSTDTSLNVGEDYGVSAYRTVQRGEYPAVHCRTEDKN
FSLNLGLLDFGAAYLFVITNNTNQGLQAWKIED

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| SRTTNGMTTVRFVNTLHKDVNISLSTDTSLNVGEDYGVSAYRTVQRGEYPAVHCRTEDKNFSLNLGLLDFGAAYLFVITNNTNQGLQAWKIED
Prediction	CCCCCCCSSSSSSCCCCCCSSSSSCCCCSSSCCCCCCCCSSSSSCCCSSCCSSSCCCCCCSSSSCCCCCCCCSSSSSSSSCCCCCCCSSSSCC
Confidence	985468523443217997179995786135114787741238841761331331466750464404557873699999924799842377169
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| SRTTNGMTTVRFVNTLHKDVNISLSTDTSLNVGEDYGVSAYRTVQRGEYPAVHCRTEDKNFSLNLGLLDFGAAYLFVITNNTNQGLQAWKIED
Prediction	854762430021124355413030446333423763413434315446344443447566142424304321101000234577315346368
	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

                   |                   |                   |                   |

SS
Seq

CCCCCCCSSSSSSCCCCCCSSSSSCCCCSSSCCCCCCCCSSSSSCCCSSCCSSSCCCCCCSSSSCCCCCCCCSSSSSSSSCCCCCCCSSSSCC
SRTTNGMTTVRFVNTLHKDVNISLSTDTSLNVGEDYGVSAYRTVQRGEYPAVHCRTEDKNFSLNLGLLDFGAAYLFVITNNTNQGLQAWKIED

5a9hA

0.09

3.27

1.33

DEthreader

-MAASQEIFLQVLNLADGDVKVTVLNSLVESVS-SFQNTHYSKLHLQDLHFHLKY-NSLSVHND-HSVEEKNCYQLLIHQDGE-SISSMLVKD

5a9dA2

0.28

8.54

1.44

SPARKS-K

QKPEKGENGIRFVNTLNEMVTIKMS-GKVYENVTSHNASGYQFFPSGEKQYTINTTAVALTDFKSSNLDFGSAYTYVIRRASDGCLEVKEFED

5a9dA2

0.28

0.27

8.23

0.97

MapAlign

--PEKGENGIRFVNTLNEMVTIKMS-GKVYENVTSHNASGYQFFPSGEKQYTINTAPTCLTDFKSSNLDFGSAYTYVIRRASDGCLEVKEFED

5a9dA2

0.28

8.54

1.00

CEthreader

QKPEKGENGIRFVNTLNEMVTIKMSG-KVYENVTSHNASGYQFFPSGEKQYTINTTATCLTDFKSSNLDFGSAYTYVIRRASDGCLEVKEFED

5a9hA2

0.74

0.70

19.82

1.69

MUSTER

IKPANGMAAIRFINTLHKDLNISLDTDAPLSVGKDYGVSAYRTVLRGKYPAVHCETEDKVFSLDLGQLDFGTTYLFVITN-----LQAWKAED

5a9dA

0.27

8.25

2.65

HHsearch

QKPEKGENGIRFVNTLNEMVTIKM-SGKVYENVTSHNASGYQFFPSGEKQYTINTTATCLTDFKSSNLDFGSAYTYVIRRASDGCLEVKEFED

5a9hA2

0.72

0.68

19.24

1.46

FFAS-3D

IKPANGMAAIRFINTLHKDLNISLDTDAPLSVGKDYGVSAYRTVLRGKYPAVHCETEDKVFSLDLGQLDFGTTYLFVI-----TNLQAWKAED

5a9dA2

0.28

8.54

1.03

EigenThreader

QKPEKGENGIRFVNTLNEMVTIKMSG-KVYENVTSHNASGYQFFPSGEKQYTINTTAVCLTDFKSSNLDFGSAYTYVIRRASDGCLEVKEFED

5a9dA

0.28

8.54

1.42

CNFpred

QKPEKGENGIRFVNTLNEMVTIKMS-GKVYENVTSHNASGYQFFPSGEKQYTINTTPTCLTDFKSSNLDFGSAYTYVIRRASDGCLEVKEFED

5a9hA1

0.09

3.27

1.33

DEthreader

-MAASQEIFLQVLNLADGDVKVTVLNSLVESVS-SFQNTHYSKLHLQDLHFHLKY-NSLSVHND-HSVEEKNCYQLLIHQDGE-SISSMLVKD

(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	0.8493

(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	5a9dA2	0.86	1.70	0.283	0.968	model1_5a9dA2.pdb.gz
2	5a9hA1	0.82	1.55	0.080	0.946	model1_5a9hA1.pdb.gz
3	4jg5A	0.73	2.44	0.077	0.979	model1_4jg5A.pdb.gz
4	3liuB	0.73	2.39	0.088	0.957	model1_3liuB.pdb.gz
5	4qb7A	0.73	2.59	0.097	1.000	model1_4qb7A.pdb.gz
6	4k4kA	0.72	2.30	0.102	0.946	model1_4k4kA.pdb.gz
7	3sy6A	0.69	2.54	0.125	0.946	model1_3sy6A.pdb.gz
8	4q98A2	0.68	2.46	0.103	0.925	model1_4q98A2.pdb.gz
9	2xtlA3	0.49	3.52	0.101	0.731	model1_2xtlA3.pdb.gz
10	1fx2A	0.45	4.30	0.035	0.850	model1_1fx2A.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:0015197	1.00	peptide transporter activity
GO:0015198	0.78	oligopeptide transporter activity
GO:0022857	0.58	transmembrane transporter activity
GO:0022891	0.56	substrate-specific transmembrane transporter activity
GO:0042936	0.55	dipeptide transporter 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:0006810	0.78	transport
GO:0044699	0.77	single-organism process
GO:0044765	0.64	single-organism transport
GO:0009987	0.50	cellular 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:0016021	1.00	integral component of membrane
GO:0016020	0.92	membrane
GO:0043227	0.87	membrane-bounded organelle
GO:0044459	0.85	plasma membrane part
GO:0070062	0.84	extracellular exosome
GO:0005887	0.84	integral component of plasma membrane
GO:0005886	0.67	plasma membrane

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	0.066	2j73A	0.608	2.86	0.107	0.882	3.2.1.41	75,91
2	0.060	2a4zA	0.589	3.48	0.034	0.925	2.7.1.153	NA
3	0.060	1cgtA	0.595	2.83	0.087	0.860	2.4.1.19	11
4	0.060	2vn7A	0.609	2.79	0.062	0.860	3.2.1.3	NA
5	0.060	1a47A	0.596	2.87	0.086	0.871	2.4.1.19	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	0.03	3nesB	0.628	2.85	0.106	0.914	0.50	B72	complex1.pdb.gz	6,8,10,72,73,74
2	0.03	3p3sA	0.608	2.88	0.071	0.903	0.92	3M2	complex2.pdb.gz	44,45,46,68,69,70,71
3	0.03	3espA	0.620	2.79	0.083	0.903	0.61	DZ3	complex3.pdb.gz	7,9,71,73,75,91,92
4	0.02	3p3rA	0.618	2.90	0.082	0.914	0.59	3M1	complex4.pdb.gz	7,9,71,72,73

	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.