D-I-TASSER B1AJZ9-D1

D-I-TASSER results for B1AJZ9-D1

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

Input Sequence in FASTA format

>B1AJZ9 (76 residues)
MKAYLKSAEGFFVLNKSTTIGRHENSDLVLQSPDIDNHHALIEYNEAECSFVLQDFNSRN
GTFVNECHIQNVAVKL

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MKAYLKSAEGFFVLNKSTTIGRHENSDLVLQSPDIDNHHALIEYNEAECSFVLQDFNSRNGTFVNECHIQNVAVKL
Prediction	CCSSSSCCCSSSSCCCCSSSSCCCCCCSSSCCCCHCHCSSSSSSSCCCCSSSSSSCCCCCCSSSCCSSCCCSSSSC
Confidence	9457518987996599679943899968977944130112999977899899997999987547999937416419
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MKAYLKSAEGFFVLNKSTTIGRHENSDLVLQSPDIDNHHALIEYNEAECSFVLQDFNSRNGTFVNECHIQNVAVKL
Prediction	6524065574323155512012346141344244132430202036674301022244432010344416635166
	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

                   |                   |                   |

SS
Seq

CCSSSSCCCSSSSCCCCSSSSCCCCCCSSSCCCCHCHCSSSSSSSCCCCSSSSSSCCCCCCSSSCCSSCCCSSSSC
MKAYLKSAEGFFVLNKSTTIGRHENSDLVLQSPDIDNHHALIEYNEAECSFVLQDFNSRNGTFVNECHIQNVAVKL

2ff4A2

0.34

0.33

9.86

1.33

DEthreader

QVAYLHDASRGYPLQAATRIGRLHDNDIVLDSANVSRHHAVIVDTG-T-NYVINDLRSSNGVHVQHERISAVTLND

3po8A

0.26

0.25

7.72

1.78

SPARKS-K

TSVTLQLDDRTYQLRGSNIIGRGQDAQFRLPDTGVSRRHLEIRWDGQ--VALLADLNSTNGTTVNNAPVQEWQLAD

1qu5A

0.13

4.54

0.92

MapAlign

RFLTLKPIQESLEIVNPFFIGRSEDCNCKIEDNRLSRVHCFIFKKQGLDDIWYCHTGT-NVSYLNNNRMTKFLLFN

3po8A

0.26

0.25

7.72

0.75

CEthreader

TSVTLQLSGRTYQLRGSNIIGRGQDAQFRLPDTGVSRRHLEIRWD--GQVALLADLNSTNGTTVNNAPVQEWQLAD

2kb4A

0.30

0.29

8.79

1.34

MUSTER

VKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINE--GEFEVVDVGSLNGTYVNREPRNAQVMQT

2kfuA

0.27

0.26

8.08

1.58

HHsearch

LLVVKRNAGSRFLLDAITSAGRHPDSDIFLDDVTVSRRHAEFRLE--NNEFNVVDVGSLNGTYVNREPVDSAVLAN

2ff4A2

0.33

0.30

9.08

1.12

FFAS-3D

--AYLHDGRGYPLQAAATRIGRLHDNDIVLDSANVSRHHAVIVDTGTN--YVINDLRSSNGVHVQHERIRSAV---

6ar0A

0.20

6.33

0.85

EigenThreader

ALAIFTCRPQERHVYEPIKIRSVARCNATFDCKVLSRNHALVWFDHKTGKFYLQDTKSSNGTFINSQRLPPCEILS

4jonA

0.32

9.51

1.38

CNFpred

TSWFLVSSGTRHRLPEMIFVGRD-DCELMLQSRSVDKQHAVINYDASTDEHLVKDLGSLNGTFVNDVRIPQTYITL

2ff4A

0.34

0.33

9.86

1.33

DEthreader

QVAYLHDASRGYPLQAATRIGRLHDNDIVLDSANVSRHHAVIVDTG-T-NYVINDLRSSNGVHVQHERISAVTLND

(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	0.7788

(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	3po8A	0.88	1.18	0.257	0.974	model1_3po8A.pdb.gz
2	3gqsB	0.88	1.34	0.280	0.987	model1_3gqsB.pdb.gz
3	2ff4A	0.88	1.23	0.338	0.974	model1_2ff4A.pdb.gz
4	4jonA	0.86	1.57	0.333	0.987	model1_4jonA.pdb.gz
5	2jkdA	0.85	1.65	0.184	1.000	model1_2jkdA.pdb.gz
6	1uhtA	0.85	1.39	0.216	0.974	model1_1uhtA.pdb.gz
7	3hx1B	0.83	1.62	0.216	0.974	model1_3hx1B.pdb.gz
8	3un0B	0.83	1.92	0.250	1.000	model1_3un0B.pdb.gz
9	3vpyA	0.82	1.73	0.240	0.987	model1_3vpyA.pdb.gz
10	1r21A	0.81	1.69	0.297	0.974	model1_1r21A.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	0.76	heterocyclic compound binding
GO:0097159	0.76	organic cyclic compound binding
GO:0003824	0.73	catalytic activity
GO:0003676	0.72	nucleic acid binding
GO:0016787	0.61	hydrolase activity
GO:0017111	0.56	nucleoside-triphosphatase 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:0009987	0.93	cellular process
GO:0065007	0.92	biological regulation
GO:0050789	0.92	regulation of biological process
GO:0050794	0.90	regulation of cellular process
GO:0008152	0.88	metabolic process
GO:0071704	0.85	organic substance metabolic process
GO:0044238	0.85	primary metabolic process
GO:0044237	0.85	cellular metabolic process
GO:0043170	0.84	macromolecule metabolic process
GO:0044260	0.83	cellular macromolecule metabolic process
GO:1901360	0.77	organic cyclic compound metabolic process
GO:0046483	0.77	heterocycle metabolic process
GO:0034641	0.77	cellular nitrogen compound metabolic process
GO:0006725	0.77	cellular aromatic compound metabolic process
GO:0006139	0.76	nucleobase-containing compound metabolic process
GO:0090304	0.75	nucleic acid metabolic process
GO:0060255	0.69	regulation of macromolecule metabolic process
GO:0080090	0.68	regulation of primary metabolic process
GO:0031323	0.68	regulation of cellular metabolic process
GO:0019219	0.67	regulation of nucleobase-containing compound metabolic process
GO:0010468	0.67	regulation of gene expression
GO:0051252	0.66	regulation of RNA metabolic process
GO:0048523	0.63	negative regulation of cellular process
GO:0022402	0.63	cell cycle process
GO:0006950	0.61	response to stress
GO:1903047	0.60	mitotic cell cycle process
GO:0051726	0.60	regulation of cell cycle
GO:0019538	0.60	protein metabolic process
GO:0006974	0.60	cellular response to DNA damage stimulus
GO:0045786	0.59	negative regulation of cell cycle
GO:0007346	0.59	regulation of mitotic cell cycle
GO:0007165	0.59	signal transduction
GO:0000075	0.59	cell cycle checkpoint
GO:0045930	0.58	negative regulation of mitotic cell cycle
GO:0007093	0.57	mitotic cell cycle checkpoint
GO:0044267	0.56	cellular protein metabolic process
GO:0006464	0.55	cellular protein modification process
GO:0006302	0.55	double-strand break repair
GO:0035556	0.54	intracellular signal transduction
GO:0000077	0.54	DNA damage checkpoint
GO:0044773	0.53	mitotic DNA damage checkpoint
GO:0031326	0.52	regulation of cellular biosynthetic process
GO:0010556	0.52	regulation of macromolecule biosynthetic process
GO:1903506	0.51	regulation of nucleic acid-templated transcription
GO:0032446	0.50	protein modification by small protein conjugation

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	0.99	intracellular part
GO:0044446	0.82	intracellular organelle part
GO:0043229	0.82	intracellular organelle
GO:0043231	0.72	intracellular membrane-bounded organelle
GO:0016020	0.66	membrane
GO:0044444	0.63	cytoplasmic part
GO:0044428	0.62	nuclear part
GO:0005634	0.60	nucleus
GO:0032991	0.56	macromolecular complex
GO:0005737	0.50	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	0.101	1gxcA	0.801	1.83	0.200	0.987	2.7.11.1	59,65,74
2	0.067	1j4lA	0.787	1.99	0.133	0.987	2.7.11.1	NA
3	0.066	2jqjA	0.715	2.37	0.307	0.987	2.7.11.1	19,22,32,55,63
4	0.060	1g6gA	0.804	1.76	0.257	0.974	2.7.11.1	NA
5	0.060	1ojnA	0.550	3.28	0.076	0.855	4.2.2.1	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	0.66	2ff4A	0.876	1.23	0.338	0.974	1.35	III	complex1.pdb.gz	22,23,33,34,35,36,37,59,60
	2	0.21	1lgpA	0.703	2.09	0.240	0.855	1.06	WO4	complex2.pdb.gz	22,23,36,37

	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.