D-I-TASSER Q96BS2-D1

D-I-TASSER results for Q96BS2-D1

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

Input Sequence in FASTA format

>Q96BS2 (103 residues)
MGAAHSASEEVRELEGKTGFSSDQIEQLHRRFKQLSGDQPTIRKENFNNVPDLELNPIRS
KIVRAFFDNRNLRKGPSGLADEINFEDFLTIMSYFRPIDTTMD

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MGAAHSASEEVRELEGKTGFSSDQIEQLHRRFKQLSGDQPTIRKENFNNVPDLELNPIRSKIVRAFFDNRNLRKGPSGLADEINFEDFLTIMSYFRPIDTTMD
Prediction	CCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCCCCCCCHHHHHHCHHHHHCCHHHHHHHHHHCCCCCCCCCCCCCCCSCHHHHHHHHHHCCCCCCCCC
Confidence	9976688999999999349999999999999999578989849999986167651834889999971124433345678980549999999721368998889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MGAAHSASEEVRELEGKTGFSSDQIEQLHRRFKQLSGDQPTIRKENFNNVPDLELNPIRSKIVRAFFDNRNLRKGPSGLADEINFEDFLTIMSYFRPIDTTMD
Prediction	8655424662154037426034610430152035136773404363035145234342253015111555435445564544030420040003012356788
	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

                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCCCCCCCHHHHHHCHHHHHCCHHHHHHHHHHCCCCCCCCCCCCCCCSCHHHHHHHHHHCCCCCCCCC
MGAAHSASEEVRELEGKTGFSSDQIEQLHRRFKQLSGDQPTIRKENFNNVPDLELNPIRSKIVRAFFDNRNLRKGPSGLADEINFEDFLTIMSYFRPIDTTMD

4i5lB

0.13

4.35

1.17

DEthreader

-SEFHSRYITTVIQRIFYAEFSEHFYVIYCKFWELDTHDLLIDADDLARH-NDH-A--LSKMIDRIFSGAVTGRKVQKE-GKISYADFVWFLISEEDKKTKLN

1y1aA1

0.29

0.24

7.40

1.18

SPARKS-K

------SKELLAEYQDLTFLTKQEILLAHRRFCELLPQRAQVPFEQILSLPELKANPFKERICRVFSTS-----PAKD---SLSFEDFLDLLSVFSDTATP--

1y1aA1

0.30

0.25

7.66

1.26

FFAS-3D

------SKELLAEYQDLTFLTKQEILLAHRRFCELLPQRAQVPFEQILSLPELKANPFKERICRVFSTS--------PAKDSLSFEDFLDLLSVFSDTATP--

2becA

0.23

0.19

6.09

1.17

DEthreader

----I-P--DGDSIRRETGFSQASLLRLHHRFRALDRKKGYLSRMDLQQIGALAVNPLGDRIIESFF-P-D--G-----SQRVDFPGFVRVLAHFRNKDVEQK

1g8iB1

0.18

0.16

5.08

1.06

SPARKS-K

KSNSKLKPEVVEELTRKTYFTEKEVQQWYKGFIKDC-PSGQLDAAGFQKIYKQPFGDPTKFATFVFNVFD---ENKDG---RIEFSEFIQALSVTSRG-----

1y1aA

0.30

0.26

7.94

0.61

MapAlign

------SKELLAEYQDLTFLTKQEILLAHRRFCELLSLRAQVPFEQILSLPELKANPFKERICRVFS--------TSPAKDSLSFEDFLDLLSVFTPDIKSHY

1uhnA

0.27

0.23

7.15

0.46

CEthreader

---------DPELLARDTVFSVSEIEALYELFKKISIDDGLINKEEFQLALFKTNKKESLFADRVFDLFDTK------HNGILGFEEFARALSVFHPNAPIDD

2e30A

0.37

0.34

10.09

0.92

MUSTER

MGSRASRDEELEEIKKETGFSHSQITRLYSRFTSLDKGNGTLSREDFQRIPELAINPLGDRIINAFFPE---------GEDQVNFRGFMRTLAHFRPIEDNEK

1tuzA

0.12

4.11

0.93

HHsearch

MAKERGLPSDFAQLQKYMEYSTKKVSDVLKLFEDYV-QGDAIGYEGFQQFLKIEPRHLSLALFQSFETGHCLTNVTKD---VVCLNDVSCYFSLLEGGRPEDK

2e30A1

0.36

0.33

9.83

1.21

FFAS-3D

MGSRASRDEELEEIKKETGFSHSQITRLYSRFTSLDKGNGTLSREDFQRIPELAINPLGDRIINAF---------FPEGEDQVNFRGFMRTLAHFRPIEDNEK

(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	0.7725

(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	1v1gA	0.68	2.91	0.247	0.903	model1_1v1gA.pdb.gz
2	2becA	0.68	2.21	0.198	0.835	model1_2becA.pdb.gz
3	1g8iB	0.67	3.08	0.183	0.893	model1_1g8iB.pdb.gz
4	4i5lB	0.66	2.96	0.111	0.932	model1_4i5lB.pdb.gz
5	6tz8B	0.66	2.92	0.211	0.854	model1_6tz8B.pdb.gz
6	5b8iB	0.64	2.86	0.191	0.854	model1_5b8iB.pdb.gz
7	1uhnA	0.63	2.72	0.291	0.816	model1_1uhnA.pdb.gz
8	1y1aA	0.63	2.78	0.295	0.845	model1_1y1aA.pdb.gz
9	1y1xA	0.63	3.62	0.095	0.913	model1_1y1xA.pdb.gz
10	1bjfA	0.63	3.27	0.163	0.883	model1_1bjfA.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:0046872	0.90	metal ion binding
GO:0005509	0.87	calcium ion 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	0.97	biological regulation
GO:0009987	0.96	cellular process
GO:0050789	0.91	regulation of biological process
GO:0050794	0.90	regulation of cellular process
GO:0048518	0.84	positive regulation of biological process
GO:0048522	0.83	positive regulation of cellular process
GO:0044699	0.81	single-organism process
GO:0044763	0.79	single-organism cellular process
GO:0050896	0.78	response to stimulus
GO:0051716	0.76	cellular response to stimulus
GO:0016043	0.75	cellular component organization
GO:0008152	0.75	metabolic process
GO:0071704	0.74	organic substance metabolic process
GO:0065008	0.74	regulation of biological quality
GO:0043170	0.73	macromolecule metabolic process
GO:0051050	0.72	positive regulation of transport
GO:0044238	0.72	primary metabolic process
GO:0065009	0.70	regulation of molecular function
GO:0044093	0.67	positive regulation of molecular function
GO:0031323	0.67	regulation of cellular metabolic process
GO:0080090	0.65	regulation of primary metabolic process
GO:0060255	0.65	regulation of macromolecule metabolic process
GO:0006810	0.64	transport
GO:0006355	0.64	regulation of transcription, DNA-templated
GO:0031325	0.63	positive regulation of cellular metabolic process
GO:0010604	0.63	positive regulation of macromolecule metabolic process
GO:0061024	0.58	membrane organization
GO:0031328	0.58	positive regulation of cellular biosynthetic process
GO:0010557	0.58	positive regulation of macromolecule biosynthetic process
GO:0006886	0.58	intracellular protein transport
GO:0042221	0.57	response to chemical
GO:0070887	0.56	cellular response to chemical stimulus
GO:0050821	0.56	protein stabilization
GO:0032417	0.56	positive regulation of sodium:proton antiporter activity
GO:0048523	0.55	negative regulation of cellular process
GO:2000026	0.53	regulation of multicellular organismal development
GO:0051240	0.53	positive regulation of multicellular organismal process
GO:0051094	0.53	positive regulation of developmental process
GO:0045597	0.53	positive regulation of cell differentiation
GO:0002682	0.53	regulation of immune system process
GO:0044237	0.52	cellular metabolic process
GO:0045637	0.50	regulation of myeloid cell differentiation
GO:0044260	0.50	cellular macromolecule 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	0.98	intracellular part
GO:0043229	0.90	intracellular organelle
GO:0043227	0.90	membrane-bounded organelle
GO:0016020	0.90	membrane
GO:0043231	0.89	intracellular membrane-bounded organelle
GO:0005886	0.89	plasma membrane
GO:0005634	0.88	nucleus
GO:0005737	0.70	cytoplasm
GO:0030027	0.52	lamellipodium

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	2weiA	0.389	4.18	0.045	0.670	2.7.1.17	NA
2	0.060	1zq9A	0.502	3.41	0.107	0.796	2.1.1.-	NA
3	0.060	3evuA	0.506	3.77	0.130	0.748	2.7.11.18	41,89
4	0.060	3h9uC	0.505	4.30	0.030	0.913	3.3.1.1	NA
5	0.060	1djgB	0.602	3.14	0.079	0.806	3.1.4.11	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:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.11	1nx0B	0.600	3.44	0.074	0.883	1.27	CA	complex1.pdb.gz	36,37,38,39,41,43

	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.