D-I-TASSER P12268-D3

D-I-TASSER results for P12268-D3

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

Input Sequence in FASTA format

>P12268 (112 residues)
QGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEH
DCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIA

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| QGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIA
Prediction	CCCSCCCSSSCCCCCHHHHHHHHHHHCCCSSSSSSCCCCCCSSSSSSSHHHHHHHHCCCCCCSHHHHCCCCCCSSSSCCCCCHHHHHHHHHHHCCCSSCSSCCCCSSSSSSC
Confidence	9863588884998919999999997599868897289869879999731677765157897834552568997199589999999999999939981417858993999859
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| QGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIA
Prediction	8443433040437330530250067370310000145666410000004301420476737340441115565103045724163025104636142000026744030115
	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

CCCSCCCSSSCCCCCHHHHHHHHHHHCCCSSSSSSCCCCCCSSSSSSSHHHHHHHHCCCCCCSHHHHCCCCCCSSSSCCCCCHHHHHHHHHHHCCCSSCSSCCCCSSSSSSC
QGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIA

6jigA

0.19

6.03

1.50

DEthreader

SFLIESPRIILPHETAREAWEGLNWRGVGCLLVVNCK-NERKLLGIITRHDLKLA---DESTTVESLMTPVDKMVVSTNTSISEEVTHLMRKGRTANVPIVGQNGQLLYLVT

6rfuA1

0.35

10.38

2.05

SPARKS-K

NGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTKDIDFV--KDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCS

3fwrB

0.19

0.18

5.79

0.66

MapAlign

DFQSI-PVVIHENVSVYDAICTMFLEDVGTLFVVDR---DAVLVGVLSRKDLLRASIELTSVPVHIIMTRMPNITVCRREDYVMDIAKHLIEKQIDALPVIKDGFEVIGRVT

3fwrB

0.18

5.79

0.43

CEthreader

KDFQSIPVVIHENVSVYDAICTMFLEDVGTLFVVDRD---AVLVGVLSRKDLLRASIGLTSVPVHIIMTRMPNITVCRREDYVMDIAKHLIEKQIDALPVIKDTFEVIGRVT

6rfuA1

0.35

10.38

1.78

MUSTER

NGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTKDIDFV--KDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCS

3l2bA

0.18

0.17

5.54

1.17

HHsearch

DLEMDKIAPLAPEVSLKMAWNIMRDKNLKSIPVADG---NNHLLGMLSTSNITATYMDVQSLPVDYVMTKD-NLVAVSTDDLVEDVKVTMSETRYSNYPVIDENNKVVGSIA

6rfuA1

0.33

0.32

9.66

1.74

FFAS-3D

NGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTK--DIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCS

3lfrB

0.09

3.36

1.05

EigenThreader

DIVPRSQISIKATQTPREFLPAVIDAAHSRYPVIGES--HDDVLGVLLAKDLLPLILKAGDSDVKKLLRPA---TFVPESKRLNVLLREFRANH-NHAIVIDEYGGVAGLVT

3ddjA

0.18

0.17

5.54

1.28

CNFpred

DYMTPNPVTVYNTSDEFTAINIMVTRNFGSLPVVDI---NDKPVGIVTEREFLLLYKDLEIFPVKVFMS--TKVQTIYKEVRLDQAVKLMLRRGFRRLPVIDDDNKVVGIVT

5x8oA2

0.19

6.03

1.50

DEthreader

SFLIESPRIILPHETAREAREGLNWRGVGCLLVVNCK-NERKLLGIITRHDLKLA---DESTTVESLMTPVDKMVVSTNTSISEEVTHLMRKGRTANVPIVGQNGQLLYLVT

(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	0.8888

(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	6rfuA1	0.89	1.62	0.355	0.982	model1_6rfuA1.pdb.gz
2	5x8oA	0.89	1.31	0.213	0.964	model1_5x8oA.pdb.gz
3	6jigA	0.88	1.33	0.213	0.964	model1_6jigA.pdb.gz
4	2o16B	0.87	1.46	0.292	0.946	model1_2o16B.pdb.gz
5	3fwrB	0.87	1.56	0.185	0.964	model1_3fwrB.pdb.gz
6	3kh5A	0.86	1.64	0.231	0.964	model1_3kh5A.pdb.gz
7	5g5rA	0.86	1.23	0.275	0.911	model1_5g5rA.pdb.gz
8	2v9jE	0.85	2.11	0.202	0.973	model1_2v9jE.pdb.gz
9	3lqnA	0.84	1.65	0.210	0.938	model1_3lqnA.pdb.gz
10	1zfjA	0.84	1.59	0.352	0.938	model1_1zfjA.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	0.82	catalytic activity
GO:0016491	0.77	oxidoreductase activity
GO:0016616	0.76	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0003938	0.75	IMP dehydrogenase activity
GO:1901363	0.71	heterocyclic compound binding
GO:0097159	0.71	organic cyclic compound binding
GO:0036094	0.55	small molecule binding
GO:0000166	0.54	nucleotide 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:0009987	0.86	cellular process
GO:0044699	0.85	single-organism process
GO:0008152	0.82	metabolic process
GO:0071704	0.77	organic substance metabolic process
GO:0044763	0.77	single-organism cellular process
GO:0044237	0.76	cellular metabolic process
GO:0044238	0.75	primary metabolic process
GO:0006807	0.72	nitrogen compound metabolic process
GO:0044710	0.71	single-organism metabolic process
GO:0044281	0.70	small molecule metabolic process
GO:0034641	0.70	cellular nitrogen compound metabolic process
GO:1901360	0.68	organic cyclic compound metabolic process
GO:0046483	0.68	heterocycle metabolic process
GO:0006725	0.68	cellular aromatic compound metabolic process
GO:0006139	0.67	nucleobase-containing compound metabolic process
GO:1901576	0.66	organic substance biosynthetic process
GO:0044249	0.65	cellular biosynthetic process
GO:0044271	0.63	cellular nitrogen compound biosynthetic process
GO:0055086	0.62	nucleobase-containing small molecule metabolic process
GO:0006796	0.62	phosphate-containing compound metabolic process
GO:0044711	0.61	single-organism biosynthetic process
GO:0034654	0.61	nucleobase-containing compound biosynthetic process
GO:0006753	0.61	nucleoside phosphate metabolic process
GO:1901293	0.60	nucleoside phosphate biosynthetic process
GO:1901564	0.53	organonitrogen compound 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	0.99	intracellular part
GO:0005737	0.76	cytoplasm
GO:0043226	0.73	organelle
GO:0043229	0.72	intracellular organelle
GO:0043227	0.70	membrane-bounded organelle
GO:0044444	0.69	cytoplasmic part
GO:0043231	0.69	intracellular membrane-bounded organelle
GO:0044446	0.67	intracellular organelle part
GO:0005634	0.60	nucleus

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	0.195	1nf7A	0.577	2.10	1.000	0.696	1.1.1.205	59
2	0.060	1h7aA	0.473	4.52	0.050	0.795	1.17.4.2	NA
3	0.060	3cnyA	0.444	4.62	0.087	0.777	4.2.1.44	8
4	0.060	1kolA	0.460	4.60	0.067	0.812	1.2.1.46	69
5	0.060	1t7nA	0.464	4.68	0.068	0.902	2.3.1.7	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	0.47	3kh5A	0.863	1.64	0.231	0.964	0.99	AMP	complex1.pdb.gz	30,48,50,51,75,95,97
2	0.28	3kpdD	0.829	1.74	0.219	0.938	1.34	MTA	complex2.pdb.gz	46,48,50,51,69,73,74,75,95,97,99
3	0.14	3kh5A	0.863	1.64	0.231	0.964	0.87	ADP	complex3.pdb.gz	3,5,6,7,28,29,30,31,110,112

	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.