D-I-TASSER A6NHM9-D1

D-I-TASSER results for A6NHM9-D1

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

Input Sequence in FASTA format

>A6NHM9 (175 residues)
MAHDLLFRLFPLLALGVPLQSNRLGPTSRLRYSRFLDPSNVIFLRWDFDLEAEIISFELQ
VRTAGWVGFGVTNRYTNVGSDLVVGGVLPNGNVYFSDQHLVEEDTLKEDGSQDAELLGLT
EDAVYTTMHFSRPFRSCDPHDLDITSNTVRVLAAYGLDDTLKLYRERTFVKSIFL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MAHDLLFRLFPLLALGVPLQSNRLGPTSRLRYSRFLDPSNVIFLRWDFDLEAEIISFELQVRTAGWVGFGVTNRYTNVGSDLVVGGVLPNGNVYFSDQHLVEEDTLKEDGSQDAELLGLTEDAVYTTMHFSRPFRSCDPHDLDITSNTVRVLAAYGLDDTLKLYRERTFVKSIFL
Prediction	CCSSHHHHHHHHHHHHHHHHCCCCCCCCCCCCCSSSCCCCCSSSSSSSSCCCCSSSSSSSSCCCCSSSSSSCCCCCCCCCCSSSSSSCCCCCSSSSSSSCCCCCCCCCCCCCCSSSSSSSSSCCSSSSSSSSSCCCCCCCCSSSCCCCSSSSSSSCCCCCCCCCCCCCCSSSSSC
Confidence	9131889999999999985136778888876416848999599999994799789999998468789999779999788639999990899399998522788766567777648999999899999999985579998861524985899999868998663366543688729
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MAHDLLFRLFPLLALGVPLQSNRLGPTSRLRYSRFLDPSNVIFLRWDFDLEAEIISFELQVRTAGWVGFGVTNRYTNVGSDLVVGGVLPNGNVYFSDQHLVEEDTLKEDGSQDAELLGLTEDAVYTTMHFSRPFRSCDPHDLDITSNTVRVLAAYGLDDTLKLYRERTFVKSIFL
Prediction	6302233333232011011213434474515132303773302020214476430201030544200000004555143000000001442332024221455441444442213213034544201020303152427413514741010000105544363445432343257
	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

CCSSHHHHHHHHHHHHHHHHCCCCCCCCCCCCCSSSCCCCCSSSSSSSSCCCCSSSSSSSSCCCCSSSSSSCCCCCCCCCCSSSSSSCCCCCSSSSSSSCCCCCCCCCCCCCCSSSSSSSSSCCSSSSSSSSSCCCCCCCCSSSCCCCSSSSSSSCCCCCCCCCCCCCCSSSSSC
MAHDLLFRLFPLLALGVPLQSNRLGPTSRLRYSRFLDPSNVIFLRWDFDLEAEIISFELQVRTAGWVGFGVTNRYTNVGSDLVVGGVLPNGNVYFSDQHLVEEDTLKEDGSQDAELLGLTEDAVYTTMHFSRPFRSCDPHDLDITSNTVRVLAAYGLDDTLKLYRERTFVKSIFL

1d7cA

0.10

0.09

3.34

1.17

DEthreader

-----------SA--SQF--T--DPTTGFQFTGITDP-VHDVTYGFVFPPLASEFIGEVVAPIAKWIGIALG--GAMNNDLLLVAWAN-GNQIVSSTRWATGYVQPTAYTTATLTTLETTINSTHWKWVFRCQGCTEWNNGGGIVTSQGVLAWAFSNVAVFSEHT-DFGFFGIDY

4zelA1

0.28

0.23

7.15

2.01

SPARKS-K

----------------------------PLPYHIPLDPEGSLELSWNVSYTQEAIHFQLLVRLKAGVLFGMSDRGELENADLVVLWTDGDAY--FADAWSDQKGQIHLDPQQDYQLLQVQRTPEGLTLLFKRPFGTCDPKDYLIEDGTVHLVYGILEEEAINGSGLQMGLQRVQL

4qi7A1

0.09

0.07

2.83

1.24

MapAlign

----------------------------IVFNTWSAQTKGGFTVGMALPTDATEFIGYLECSSSGWCGVSLRG-A-MTNNLLITAWPSDGE-VYTNLMFATGYAMPKNYAGAKITQIASSVNATHFTLVFRCCLSWDQGVTGGTSNKGAQLGWVQAFPSPLSQHDNGMGQWGAAF

6jt6A

0.11

0.10

3.50

1.39

CEthreader

------------------SPTQWYDSITGVTFSRFYQQDTDASWGYIFPSAPDEFIGLFQGPAAGWIGNSLG--GSMRNNPLLVGWVDG-STPRISARWATDYAPPSIYSGPRLTILSSGTNGNIQRIVYRCQNCTRWGAGGIPTTGSAVFGWAFHSTTKPLYRHSHAAQYGFDI

4zelA1

0.30

0.25

7.46

1.72

MUSTER

----------------------------PLPYHIPLDPEGSLELSWNVSYTQEAIHFQLLVRLKAGVLFGMSDRGELENADLVVLWTD--GDAYFADAWSDQKGQIHLDPQQDYQLLQVQRTPEGLTLLFKRPFGTCDPKDYLIEDGTVHLVYGILEEEAINGSGLQMGLQRVQL

4zelA

0.29

0.24

7.31

4.80

HHsearch

----------------------------PLPYHIPLDPEGSLELSWNVSYTQEAIHFQLLVRRKAGVLFGMSDRGELENADLVVLWTDG-D-AYFADAWSDQKGQIHLDPQQDYQLLQVQRTPEGLTLLFKRPFGTCDPKDYLIEDGTVHLVYGILEEPFRNGSGLQMGLQRVQL

4zelA1

0.29

0.24

7.31

2.00

FFAS-3D

----------------------------PLPYHIPLDPEGSLELSWNVSYTQEAIHFQLLVRLKAGVLFGMSDRGELENADLVVLWTDGDA--YFADAWSDQKGQIHLDPQQDYQLLQVQRTPEGLTLLFKRPFGTCDPKDYLIEDGTVHLVYGILEEEAINGSGLQMGLQRVQL

4zelA1

0.28

0.23

7.00

1.25

EigenThreader

---------------------------PLPYH-IPLDPEGSLELSWNVSYTQEAIHFQLLVRRKAGVLFGMSDRGELENADLVVLWTDG--DAYFADAWSDQKGQIHLDPQQDYQLLQVQRTPEGLTLLFKRPFGTCDPKDYLIEDGTVHLVYGILEPFRINGSGLQMGLQRVQL

4zelA

0.29

0.24

7.30

1.79

CNFpred

-----------------------------LPYHIPLDPEGSLELSWNVSYTQEAIHFQLLVRRKAGVLFGMSDRGELENADLVVLWTDGD--AYFADAWSDQKGQIHLDPQQDYQLLQVQRTPEGLTLLFKRPFGTCDPKDYLIEDGTVHLVYGILEEPFINGSGLQMGLQRVQL

4qi3A

0.12

0.10

3.65

1.17

DEthreader

-----------NN-VPNT------FTDGITFNTWGLDEDGGFTFGVALPSDAAEFIGYLKCARSGWCGISLG--GPMTNSLLITAWPH-EDTVYTSLRFATGYAMPDVYEDAEITQVSSSVNSTHFSLIFRCKNCLQWSHSGGASSGVLVLGWVQAFDDLQQHD-NGMGIWGAQL

(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	0.8087

(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	1d7cA	0.75	2.31	0.105	0.874	model1_1d7cA.pdb.gz
2	4qi7A	0.75	2.49	0.123	0.886	model1_4qi7A.pdb.gz
3	4qi3A	0.75	2.56	0.122	0.891	model1_4qi3A.pdb.gz
4	4zelA	0.75	1.85	0.290	0.829	model1_4zelA.pdb.gz
5	3bg7A1	0.38	5.57	0.043	0.669	model1_3bg7A1.pdb.gz
6	1cf3A	0.34	5.97	0.035	0.640	model1_1cf3A.pdb.gz
7	1kdgB	0.34	5.27	0.039	0.594	model1_1kdgB.pdb.gz
8	2ibzA1	0.33	5.55	0.070	0.589	model1_2ibzA1.pdb.gz
9	1sdwA2	0.33	5.27	0.055	0.566	model1_1sdwA2.pdb.gz
10	1zorA1	0.32	6.00	0.038	0.623	model1_1zorA1.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:0043169	0.93	cation binding
GO:0003824	0.90	catalytic activity
GO:0046872	0.87	metal ion binding
GO:0016491	0.86	oxidoreductase activity
GO:0016715	0.69	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced ascorbate as one donor, and incorporation of one atom of oxygen
GO:0005509	0.69	calcium ion binding
GO:0004500	0.64	dopamine beta-monooxygenase activity
GO:0005507	0.60	copper 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:0044699	0.99	single-organism process
GO:0050877	0.98	neurological system process
GO:0044707	0.98	single-multicellular organism process
GO:0007610	0.98	behavior
GO:0008542	0.97	visual learning
GO:0008152	0.94	metabolic process
GO:0071704	0.93	organic substance metabolic process
GO:0009987	0.93	cellular process
GO:0044237	0.90	cellular metabolic process
GO:1901564	0.87	organonitrogen compound metabolic process
GO:1901566	0.82	organonitrogen compound biosynthetic process
GO:0018958	0.82	phenol-containing compound metabolic process
GO:1901575	0.81	organic substance catabolic process
GO:0044248	0.81	cellular catabolic process
GO:0046189	0.77	phenol-containing compound biosynthetic process
GO:0006584	0.72	catecholamine metabolic process
GO:0042421	0.67	norepinephrine biosynthetic process
GO:0042420	0.67	dopamine catabolic process
GO:0044763	0.54	single-organism cellular process
GO:0044710	0.53	single-organism 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:0044424	1.00	intracellular part
GO:0043231	0.98	intracellular membrane-bounded organelle
GO:0005634	0.97	nucleus
GO:0044444	0.84	cytoplasmic part
GO:0044446	0.75	intracellular organelle part
GO:0016020	0.71	membrane
GO:0044421	0.59	extracellular region part
GO:0005615	0.57	extracellular space
GO:0070013	0.52	intracellular organelle lumen

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	1zvyA	0.477	3.33	0.027	0.629	3.2.1.17	NA
2	0.066	1zvhA	0.475	3.40	0.055	0.629	3.2.1.17	NA
3	0.060	1celA	0.407	4.96	0.076	0.657	3.2.1.91	NA
4	0.060	1ua4A	0.453	4.58	0.080	0.697	2.7.1.147	NA
5	0.060	2g23A	0.458	4.69	0.102	0.714	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:

Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
1	0.12	1d7bA	0.758	2.36	0.110	0.880	1.00	HEM	complex1.pdb.gz	66,68,69,77,82,84,105,106,152,154,162,164,168,170
2	0.01	1rivH	0.472	3.37	0.055	0.629	0.87	OBE	complex2.pdb.gz	64,65,66,156,157,158,160,161
3	0.01	1rivL	0.414	3.50	0.071	0.566	0.83	OBE	complex3.pdb.gz	66,156,157,166
4	0.01	1jnnL	0.416	3.49	0.051	0.566	0.84	EST	complex4.pdb.gz	70,82,85,154,156
5	0.01	1yekL	0.417	3.48	0.051	0.566	0.81	NPO	complex5.pdb.gz	83,85,96,98
6	0.01	1f3dJ	0.419	3.46	0.051	0.566	0.84	TPM	complex6.pdb.gz	68,154,156,166,168
7	0.01	25c8L	0.413	3.60	0.040	0.571	0.80	GEP	complex7.pdb.gz	68,70,82,84,153,155
8	0.01	3fo9A	0.417	3.48	0.051	0.566	0.95	DIK	complex8.pdb.gz	69,154,156,168
9	0.01	1kn4L	0.416	3.50	0.051	0.566	0.81	PDE	complex9.pdb.gz	65,67,84,86,92,94,96
10	0.01	1i9jH	0.460	3.46	0.018	0.623	0.89	TES	complex10.pdb.gz	68,85,87,96,156,161,163,164

	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.