D-I-TASSER Q15493-D2

D-I-TASSER results for Q15493-D2

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

Input Sequence in FASTA format

>Q15493 (150 residues)
PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAG
TMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVD
AFDYDLQTGQISNRRSVYKLEKEEQYSYAG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQYSYAG
Prediction	CSSSSSSSCCCCSSSSSCCCSSSSSCCCCSSSSSSSCCCCCCCCCCCCSSSCCCCCSSSSCCCCCCCCCCCCCCCCSSSSSCCCCCSSSSSCCCCCCCCCSSCCCCCSSSSSSCCCCSSSSSSSSCCCCCSCCCSSSSSSCCCCCCCCCC
Confidence	926899937996999979947999689993999972678988889864898899989996389765666545897389999199949999779454453276799999999958999699997518999642877999907999989799
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQYSYAG
Prediction	300000115631000004310010117654232003147456221111020136110000003344444445543010010246140332156131110100147432000000364302002033761515543110205767443678
	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                 140

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CSSSSSSSCCCCSSSSSCCCSSSSSCCCCSSSSSSSCCCCCCCCCCCCSSSCCCCCSSSSCCCCCCCCCCCCCCCCSSSSSCCCCCSSSSSCCCCCCCCCSSCCCCCSSSSSSCCCCSSSSSSSSCCCCCSCCCSSSSSSCCCCCCCCCC
PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQYSYAG

6s5jA

0.13

4.39

1.33

DEthreader

RVYDFGFHYTQRLYIADCYGLGFVGP-DGGAIQLATSGGVEF-KWLYALAIDQAGFVYVTDVSKYGDIIRINDTTGRLIKYDPTEEVTVLMKGLNIPGGTEVSKDGSFVLVGEFASHRILKYWLKG---KANTSEFLLKVRGDNVPIEQG

3g4hB

0.97

27.10

1.56

SPARKS-K

PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQIPDGM

2fp9A

0.11

3.84

0.50

MapAlign

RTYDISYNLNNQLYIVDCYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDRTGIVYFTDVSTVQQIMDTSDKTGRLIKYDPTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWL-EGPKKG-TAEVLVKIPNP--GNI--

3g4hB

0.97

27.10

0.54

CEthreader

PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQIPDGM

3g4hB

0.97

27.10

1.38

MUSTER

PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQIPDGM

3g4hB

0.97

27.10

0.59

HHsearch

PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQIPDGM

3g4hB

0.97

27.09

1.35

FFAS-3D

PVSSVALRQSGGYVATIGTKFCALNWKEQSAVVLATVDNDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGALYSLFPDHHVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYSVDAFDYDLQTGQISNRRSVYKLEKEEQIPDG-

5hy7A3

0.06

0.05

2.36

0.47

EigenThreader

NPLVGCKVANPQIYAICGSSFRMLKHLGQTMIQKSCT------YTPKRLVKHPEQYFYVIEANNTLPPELVLPWASCIEIVDEEQPRVLKRIGNEAAVSAAVVDGESLIVGTGKDSTEGAIYRFIDDGRDLEFIHKTIIE------EPPL

4gn7A

0.88

24.76

2.14

CNFpred

PVSSVALRQLGGYVATIGTKFCALNWENQSVFVLAMVDEDKKNNRFNDGKVDPAGRYFAGTMAEETAPAVLERHQGSLYSLFPDHSVKKYFDQVDISNGLDWSLDHKIFYYIDSLSYTVDAFDYDLQTGQISNRRIVYKMEKDEQIPDGM

2fp9A

0.14

4.75

1.33

DEthreader

RTYDISYNQNNQLYIVDCYHLSVVGS-EGGATQLATSVGVPF-KWLYAVTVDRTGIVYFTDVSLYGQIMDTSDKTGRLIKYDPTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWLEG---KKGTAEVLVKIPNEEVPFEQG

(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	0.983

(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	3g4hB	0.98	1.01	1.000	1.000	model1_3g4hB.pdb.gz
2	5d9bA	0.91	1.71	0.349	0.993	model1_5d9bA.pdb.gz
3	7plbA	0.87	1.55	0.289	0.947	model1_7plbA.pdb.gz
4	2ghsA	0.84	1.78	0.206	0.940	model1_2ghsA.pdb.gz
5	7risA	0.78	2.60	0.159	0.953	model1_7risA.pdb.gz
6	3i1cA	0.78	2.56	0.098	0.940	model1_3i1cA.pdb.gz
7	3e5zA	0.75	2.79	0.140	0.927	model1_3e5zA.pdb.gz
8	3dr2A	0.74	2.80	0.188	0.913	model1_3dr2A.pdb.gz
9	2dsoC	0.74	3.05	0.141	0.940	model1_2dsoC.pdb.gz
10	3ottA	0.66	2.82	0.100	0.833	model1_3ottA.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:0005509	0.99	calcium ion binding
GO:0003824	0.93	catalytic activity
GO:0016787	0.92	hydrolase activity
GO:0016788	0.91	hydrolase activity, acting on ester bonds
GO:0008270	0.91	zinc ion binding
GO:0004341	0.90	gluconolactonase 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:0044699	0.91	single-organism process
GO:0009987	0.90	cellular process
GO:0044763	0.87	single-organism cellular process
GO:0065007	0.85	biological regulation
GO:0050794	0.84	regulation of cellular process
GO:0065008	0.78	regulation of biological quality
GO:0008152	0.75	metabolic process
GO:0071704	0.71	organic substance metabolic process
GO:0048583	0.71	regulation of response to stimulus
GO:0023051	0.71	regulation of signaling
GO:0010646	0.71	regulation of cell communication
GO:0050848	0.70	regulation of calcium-mediated signaling
GO:0032781	0.70	positive regulation of ATPase activity
GO:0006874	0.70	cellular calcium ion homeostasis
GO:0044710	0.69	single-organism metabolic process
GO:0044237	0.69	cellular metabolic process
GO:0044281	0.67	small molecule metabolic process
GO:1901576	0.62	organic substance biosynthetic process
GO:0044249	0.62	cellular biosynthetic process
GO:0019752	0.62	carboxylic acid metabolic process
GO:0044711	0.61	single-organism biosynthetic process
GO:0019853	0.60	L-ascorbic acid biosynthetic 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:0044424	1.00	intracellular part
GO:0043229	0.93	intracellular organelle
GO:0043227	0.89	membrane-bounded organelle
GO:0043231	0.88	intracellular membrane-bounded organelle
GO:0005634	0.86	nucleus
GO:0005737	0.76	cytoplasm

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	0.093	3dr2A	0.743	2.80	0.188	0.913	3.1.1.17	NA
2	0.067	1pjxA	0.782	2.42	0.106	0.927	3.1.8.2	NA
3	0.066	2fpcA	0.739	3.08	0.116	0.940	4.3.3.2	NA
4	0.060	1kitA	0.656	3.57	0.068	0.960	3.2.1.18	NA
5	0.060	1sliA	0.649	3.19	0.058	0.887	4.2.2.15 3.2.1.18	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	0.06	1pjxA	0.782	2.42	0.106	0.927	0.60	UUU	complex1.pdb.gz	47,58,59,111,122,131
2	0.04	2vc2A	0.681	3.16	0.098	0.913	0.41	180	complex2.pdb.gz	123,129,130
3	0.02	2vdoA	0.691	2.87	0.082	0.893	0.44	III	complex3.pdb.gz	3,49,60,61,98
4	0.02	2vdqA	0.691	2.87	0.082	0.893	0.43	III	complex4.pdb.gz	59,99,100

	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.