D-I-TASSER A6NCK2-D4

D-I-TASSER results for A6NCK2-D4

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

Input Sequence in FASTA format

>A6NCK2 (173 residues)
PITGLVYRLNRFRVEISFHFEVTNHNIRLFEDVRSWMFRRGPLNSDRSDYFAAWGARVFS
FGKHYWELDVDNSCDWALGVCNNSWIRKNSTMVNSEDIFLLLCLKVDNHFNLLTTSPVFP
HYIEKPLGRVGVFLDFESGSVSFLNVTKSSLIWSYPAGSLTFPVRPFFYTGHR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| PITGLVYRLNRFRVEISFHFEVTNHNIRLFEDVRSWMFRRGPLNSDRSDYFAAWGARVFSFGKHYWELDVDNSCDWALGVCNNSWIRKNSTMVNSEDIFLLLCLKVDNHFNLLTTSPVFPHYIEKPLGRVGVFLDFESGSVSFLNVTKSSLIWSYPAGSLTFPVRPFFYTGHR
Prediction	CCCCHHHHHHHCSSSSSSCCCCCCCCSSSCCCCCSSSSCCCCCCCCCCCCSSSSCCCCCCCCCSSSSSSSCCCCCSSSSSSSCCSCCCCCCCCCCCCCSSSSSSCCCCSSSSSSCCCCSSSCCCCCCCSSSSSSSCCCCSSSSSSCCCCCSSSSSCCCCCCCCSSCSSSSCCC
Confidence	98708999875345627483247995798489958997369999655761045013662665269999977788458999736524479855789995999999059989999289825531577980899998458998999968999569982797889852627861789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| PITGLVYRLNRFRVEISFHFEVTNHNIRLFEDVRSWMFRRGPLNSDRSDYFAAWGARVFSFGKHYWELDVDNSCDWALGVCNNSWIRKNSTMVNSEDIFLLLCLKVDNHFNLLTTSPVFPHYIEKPLGRVGVFLDFESGSVSFLNVTKSSLIWSYPAGSLTFPVRPFFYTGHR
Prediction	83531362044011411623710232020144223034464363262142120023200313311010104534412010024305243524433420000000334330102134433323154313100000115413000010665210121372504220100001258
	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                 160

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCHHHHHHHCSSSSSSCCCCCCCCSSSCCCCCSSSSCCCCCCCCCCCCSSSSCCCCCCCCCSSSSSSSCCCCCSSSSSSSCCSCCCCCCCCCCCCCSSSSSSCCCCSSSSSSCCCCSSSCCCCCCCSSSSSSSCCCCSSSSSSCCCCCSSSSSCCCCCCCCSSCSSSSCCC
PITGLVYRLNRFRVEISFHFEVTNHNIRLFEDVRSWMFRRGPLNSDRSDYFAAWGARVFSFGKHYWELDVDNSCDWALGVCNNSWIRKNSTMVNSEDIFLLLCLKVDNHFNLLTTSPVFPHYIEKPLGRVGVFLDFESGSVSFLNVTKSSLIWSYPAGSLTFPVRPFFYTGHR

6jbmB

0.20

0.19

6.12

1.50

DEthreader

-S-PERSLLLKYARTPTLDPDTMHARLRLSADRLTVRCGLLGS--RFDALWQVLARDCFATGRHYWEVDVQAGAGWWVGAAYASLRRRGASARLGNRQSWCLKRYDL-EYWAFHDGQRSRLRPRDDLDRLGVFLDYEAGVLAFYDVTGMSHLHTFRA-TFQEPLYPALRLWEG

2wl1A

0.29

0.28

8.64

3.00

SPARKS-K

NVPEL-IGAQAHAVNVILDAETAYPNLIFSDDLKSVRLERLPDGPQRFDCIIVLGSPSFLSGRRYWEVEVGDKTAWILGACKTSISRKGNMTLSPENGYWVVIMMKENEYQAS-SVPPTRLLIKEPPKRVGIFVDYRVGSISFYNVTARSHIYTFASCSFSGPLQPIFSPGTR

6jbmB

0.20

0.19

6.11

1.18

MapAlign

-----RSLLLKYARTPTLDPDTMHARLRLSADRLTVRCGLGSPVLRFDALWQVLARDCFATGRHYWEVDVQEAAGWWVGAAYASLRGASAAALGCNRQSWCLKRYD-LEYWAFHDGQRSRLRPRDDLDRLGVFLDYEAGVLAFYDVTGMSHLHTFRAT-FQEPLYPALRLWEG

2wl1A

0.28

8.48

0.90

CEthreader

-NVPELIGAQAHAVNVILDAETAYPNLIFSDDLKSVRLGRLPDGPQRFDCIIVLGSPSFLSGRRYWEVEVGDKTAWILGACKTSISRKGNMTLSPENGYWVVIMMKENEYQASSV-PPTRLLIKEPPKRVGIFVDYRVGSISFYNVTARSHIYTFASCSFSGPLQPIFSPGTR

2wl1A

0.28

8.48

2.51

MUSTER

NVPE-LIGAQAHAVNVILDAETAYPNLIFSDDLKSVRLERLPDGPQRFDCIIVLGSPSFLSGRRYWEVEVGDKTAWILGACKTSISRKGNMTLSPENGYWVVIMMKENEYQAS-SVPPTRLLIKEPPKRVGIFVDYRVGSISFYNVTARSHIYTFASCSFSGPLQPIFSPGTR

4cg4A

0.28

8.64

2.82

HHsearch

KWTTELIGAQAHAVNVILDAETAYPNLIFSDDLKSVRLGRLPDGPQRFDCIIVLGSPSFLSGRRYWEVEVGDKTAWILGACKTSISRKGNMTLSPENGYWVVIMMKENEYQASS-VPPTRLLIKEPPKRVGIFVDYRVGSISFYNVTARSHIYTFASCSFSGPLQPIFSPGTR

2wl1A

0.29

0.28

8.63

2.59

FFAS-3D

-VPELI-GAQAHAVNVILDAETAYPNLIFSDDLKSVRLERLPDGPQRFDCIIVLGSPSFLSGRRYWEVEVGDKTAWILGACKTSISRKGNMTLSPENGYWVVIMMKENEYQA-SSVPPTRLLIKEPPKRVGIFVDYRVGSISFYNVTARSHIYTFASCSFSGPLQPIFSPGTR

2wl1A

0.26

8.01

1.40

EigenThreader

NVPELIGAQA-HAVNVILDAETAYPNLIFSDDLKSVRLGNKDGPQRFDSCIIVLGSPSFLSGRRYWEVEVGDKTAWILGACKTSISRKGNMTLSPENGYWVVIMMKENEYQASS-VPPTRLLIKEPPKRVGIFVDYRVGSISFYNVTARSHIYTFASCSFSGPLQPIFSPGTR

4cg4A

0.28

8.47

3.19

CNFpred

--VPELIGAQAHAVNVILDAETAYPNLIFSDDLKSVRLGRLPDGPQRFDCIIVLGSPSFLSGRRYWEVEVGDKTAWILGACKTSISRKGNMTLSPENGYWVVIMMKENEYQASSV-PPTRLLIKEPPKRVGIFVDYRVGSISFYNVTARSHIYTFASCSFSGPLQPIFSPGTR

4n7iA

0.26

0.25

7.84

1.50

DEthreader

--GAYNEWKKAKPADVILDPKTADPILLVSEDQRSVERAKEPQDDFNW-HYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTMGLTDGNKYRTLT-EPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIHTFLDVSFSEALYPVFRILTL

(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	0.8642

(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	2wl1A	0.96	1.03	0.263	0.988	model1_2wl1A.pdb.gz
2	4cg4A	0.95	1.19	0.262	0.994	model1_4cg4A.pdb.gz
3	3kb5A	0.91	1.33	0.218	0.971	model1_3kb5A.pdb.gz
4	4n7iA	0.91	1.49	0.253	0.977	model1_4n7iA.pdb.gz
5	4b8eA	0.90	1.72	0.171	0.983	model1_4b8eA.pdb.gz
6	2iwgB	0.89	1.20	0.354	0.931	model1_2iwgB.pdb.gz
7	2fbeC	0.88	1.68	0.285	0.954	model1_2fbeC.pdb.gz
8	4wvmA3	0.87	2.02	0.196	0.971	model1_4wvmA3.pdb.gz
9	2lm3A	0.86	2.09	0.243	0.954	model1_2lm3A.pdb.gz
10	4qolA	0.33	5.06	0.034	0.567	model1_4qolA.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:0003824	0.78	catalytic activity
GO:0016740	0.75	transferase activity
GO:0004842	0.74	ubiquitin-protein transferase activity
GO:0046872	0.71	metal ion binding
GO:0008270	0.70	zinc 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	0.90	biological regulation
GO:0050789	0.90	regulation of biological process
GO:0009987	0.90	cellular process
GO:0050794	0.86	regulation of cellular process
GO:0048518	0.80	positive regulation of biological process
GO:0008152	0.78	metabolic process
GO:0071704	0.77	organic substance metabolic process
GO:0019222	0.77	regulation of metabolic process
GO:0048583	0.76	regulation of response to stimulus
GO:0044238	0.76	primary metabolic process
GO:0031323	0.76	regulation of cellular metabolic process
GO:0060255	0.75	regulation of macromolecule metabolic process
GO:0044237	0.75	cellular metabolic process
GO:0080090	0.74	regulation of primary metabolic process
GO:0048522	0.74	positive regulation of cellular process
GO:0043170	0.74	macromolecule metabolic process
GO:0044260	0.73	cellular macromolecule metabolic process
GO:0019538	0.72	protein metabolic process
GO:0044267	0.70	cellular protein metabolic process
GO:0006464	0.69	cellular protein modification process
GO:0048584	0.67	positive regulation of response to stimulus
GO:0023051	0.67	regulation of signaling
GO:0010646	0.67	regulation of cell communication
GO:0002376	0.67	immune system process
GO:0009966	0.66	regulation of signal transduction
GO:0065009	0.65	regulation of molecular function
GO:0002682	0.65	regulation of immune system process
GO:0044093	0.64	positive regulation of molecular function
GO:0016567	0.64	protein ubiquitination
GO:0044699	0.63	single-organism process
GO:0051246	0.62	regulation of protein metabolic process
GO:0050776	0.62	regulation of immune response
GO:0050896	0.61	response to stimulus
GO:0032268	0.61	regulation of cellular protein metabolic process
GO:0080134	0.60	regulation of response to stress
GO:0044763	0.59	single-organism cellular process
GO:0031347	0.58	regulation of defense response
GO:0010604	0.57	positive regulation of macromolecule metabolic process
GO:0002684	0.57	positive regulation of immune system process
GO:0050778	0.56	positive regulation of immune response
GO:0048519	0.56	negative regulation of biological process
GO:0031325	0.56	positive regulation of cellular metabolic process
GO:0048523	0.55	negative regulation of cellular process
GO:0032101	0.55	regulation of response to external stimulus
GO:0010468	0.55	regulation of gene expression
GO:0032270	0.54	positive regulation of cellular protein metabolic process
GO:0002253	0.54	activation of immune response
GO:2001141	0.53	regulation of RNA biosynthetic process
GO:0043900	0.53	regulation of multi-organism process
GO:0016043	0.51	cellular component organization
GO:0006355	0.51	regulation of transcription, DNA-templated
GO:0006955	0.50	immune response

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:0043226	0.90	organelle
GO:0043229	0.85	intracellular organelle
GO:0044444	0.83	cytoplasmic part
GO:0043227	0.78	membrane-bounded organelle
GO:0005737	0.73	cytoplasm
GO:0043231	0.69	intracellular membrane-bounded organelle
GO:0032991	0.61	macromolecular complex
GO:0005634	0.59	nucleus
GO:0043232	0.58	intracellular non-membrane-bounded organelle
GO:0044446	0.55	intracellular organelle 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	0.067	3d6eB	0.602	3.61	0.053	0.821	3.2.1.73	NA
2	0.066	1gbgA	0.593	3.74	0.039	0.827	3.2.1.73	NA
3	0.060	1y9mA	0.599	2.93	0.106	0.763	3.2.1.80	NA
4	0.060	1lclA	0.514	3.06	0.044	0.653	3.1.1.5	NA
5	0.060	1byhA	0.597	3.64	0.059	0.821	3.2.1.73	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	0.01	2gn3A	0.618	3.59	0.043	0.867	0.64	MAN	complex1.pdb.gz	62,63,136,137,139
	2	0.01	2gmmB	0.616	3.65	0.037	0.873	0.51	MAN	complex2.pdb.gz	171,172,173

	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.