D-I-TASSER Q6PI48-D3

D-I-TASSER results for Q6PI48-D3

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

Input Sequence in FASTA format

>Q6PI48 (151 residues)
FAEVLATYGTDKPDTRFGMKIIDISDVFRNTEIGFLQDALSKPHGTVKAICIPEGAKYLK
RKDIESIRNFAADHFNQEILPVFLNANRNWNSPVANFIMESQRLELIRLMETQEEDVVLL
TAGEHNKACSLLGKLRLECADLLETRGVVLR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| FAEVLATYGTDKPDTRFGMKIIDISDVFRNTEIGFLQDALSKPHGTVKAICIPEGAKYLKRKDIESIRNFAADHFNQEILPVFLNANRNWNSPVANFIMESQRLELIRLMETQEEDVVLLTAGEHNKACSLLGKLRLECADLLETRGVVLR
Prediction	CHHHHHHHCCCCCCCCCCCCCCCHHHHHCCCCCHHHHHHHHCCCCSSSSSSCCCCCCCCCHHHHHHHHHHHHHHCCCCSSSSSSSCCCCCCCCHHHCCCHHHHHHHHHHHCCCCCCSSSSSCCCHHHHHHHHHHHHHHHHHHHCCCCCCCC
Confidence	1799998689999877775432188986479955678898658996999985898665898899999999999399746999995599704633424999999999999799999689998298689999999999999999774898789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| FAEVLATYGTDKPDTRFGMKIIDISDVFRNTEIGFLQDALSKPHGTVKAICIPEGAKYLKRKDIESIRNFAADHFNQEILPVFLNANRNWNSPVANFIMESQRLELIRLMETQEEDVVLLTAGEHNKACSLLGKLRLECADLLETRGVVLR
Prediction	5640175234332414153413301420562704104401756612010010353376133530550252057361430010102467514120342046721540274171553000000024462025003300230074073463547
	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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CHHHHHHHCCCCCCCCCCCCCCCHHHHHCCCCCHHHHHHHHCCCCSSSSSSCCCCCCCCCHHHHHHHHHHHHHHCCCCSSSSSSSCCCCCCCCHHHCCCHHHHHHHHHHHCCCCCCSSSSSCCCHHHHHHHHHHHHHHHHHHHCCCCCCCC
FAEVLATYGTDKPDTRFGMKIIDISDVFRNTEIGFLQDALSKPHGTVKAICIPEGAKYLKRKDIESIRNFAADHFNQEILPVFLNANRNWNSPVANFIMESQRLELIRLMETQEEDVVLLTAGEHNKACSLLGKLRLECADLLETRGVVLR

4ah6A

1.00

28.00

1.50

DEthreader

FAEVLATYGTDKPDTRFGMKIIDISDVFRNTEIGFLQDALSKPHGTVKAICIPEGAKYLKRKDIESIRNFAADHFNQEILPVFLNANRNWNSPVANFIMESQRLELIRLMETQEEDVVLLTAGEHNKACSLLGKLRLECADLLETRGVVLR

1l0wA2

0.31

0.28

8.61

2.01

SPARKS-K

YEEAMERYGSDKPDLRFGLELKEVGPLFRQSGFRVFQEA-----ESVKALALPK---ALSRKEVAELEEVAKRHKAQGLAWARVEE-GGFSGGVA-KFLEPVREALLQATEARPGDTLLFVAGPRKVAATALGAVRLRAADLLGLKREG--

1eqrA

0.28

0.27

8.32

1.82

MapAlign

-AEAERRYGSDKPDLRNPMELTDVADLLKSVEFAVFAGPANDPKGRVAALRVPGGAS-LTRKQIDEYGNFVKIYGAKGLAYIKVNERAGINSPVAKFLNAEIIEDILDRTAAQDGDMIFFGADNKKIVADAMGALRLKVGKDDDGEGGLTA

1eqrA

0.27

8.32

1.41

CEthreader

FAEAERRYGSDKPDLRNPMELTDVADLLKSVEFAVFAGPANDPKGRVAALRVPGGASL-TRKQIDEYGNFVKIYGAKGLAYIKVNERAGINSPVAKFLNAEIIEDILDRTAAQDGDMIFFGADNKKIVADAMGALRLKVGKDLGLTDESKW

4ah6A2

1.00

0.91

25.59

2.16

MUSTER

-------------DTRFGMKIIDISDVFRNTEIGFLQDALSKPHGTVKAICIPEGAKYLKRKDIESIRNFAADHFNQEILPVFLNANRNWNSPVANFIMESQRLELIRLMETQEEDVVLLTAGEHNKACSLLGKLRLECADLLETRGVVLR

1l0wA2

0.30

0.28

8.43

3.25

HHsearch

YEEAMERYGSDKPDLRFGLELKEVGPLFRQSGFRVFQE-----AESVKALALPK---ALSRKEVAELEEVAKRHKAQGLAWARVEE-GGFSGGVAKFLE-PVREALLQATEARPGDTLLFVAGPRKVAATALGAVRLRAADLLGLKREG--

1l0wA2

0.32

0.29

8.78

2.00

FFAS-3D

YEEAMERYGSDKPDLRFGLELKEVGPLFRQSGFRVFQE-----AESVKALALPKA---LSRKEVAELEEVAKRHKAQGLAWARVEEGG-FSGGVAKFL-EPVREALLQATEARPGDTLLFVAGPRKVAATALGAVRLRAADLL---GLKRE

4wj3M

0.23

0.22

6.83

1.35

EigenThreader

FPEAMRRYGSDKPDLRIPLELVDVADQLKEVEFKVFSGPANDPKGRVAALRVPGAASM-PRSQIDDYTKFVGIYGAKGLAYIKVNEPIV--KFI----PEANLNVILDRVGAVDGDIVFFGADKAKIVCDALGALRIKVGHDL---KLLTR

4ah6A

1.00

28.00

1.68

CNFpred

FAEVLATYGTDKPDTRFGMKIIDISDVFRNTEIGFLQDALSKPHGTVKAICIPEGAKYLKRKDIESIRNFAADHFNQEILPVFLNANRNWNSPVANFIMESQRLELIRLMETQEEDVVLLTAGEHNKACSLLGKLRLECADLLETRGVVLR

4wj3M2

0.25

7.58

1.50

DEthreader

FEEAMRRYGSDKPDLRIPLELVDVADQLKEVEFKVFSGPANDPKGRVAALRVPG-AASMPRSQIDDYTKFVGIYGAKGLAYIKVNERAGLQSPIVKFIPEANLNVILDRVGAVDGDIVFFGADKAKIVCDALGALRIKVGHDLK----LLT

(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	0.939

(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	4ah6A	0.97	0.80	0.973	0.993	model1_4ah6A.pdb.gz
2	4wj3M2	0.83	2.08	0.243	0.954	model1_4wj3M2.pdb.gz
3	1eqrA	0.83	2.09	0.278	0.954	model1_1eqrA.pdb.gz
4	1l0wA2	0.82	1.78	0.316	0.901	model1_1l0wA2.pdb.gz
5	4o2dA	0.80	2.15	0.275	0.914	model1_4o2dA.pdb.gz
6	1asyA2	0.41	5.53	0.021	0.801	model1_1asyA2.pdb.gz
7	1b8aA	0.41	5.36	0.049	0.788	model1_1b8aA.pdb.gz
8	1wydB2	0.40	5.29	0.043	0.762	model1_1wydB2.pdb.gz
9	1bbuA	0.40	5.52	0.042	0.755	model1_1bbuA.pdb.gz
10	1x54A2	0.40	5.43	0.028	0.775	model1_1x54A2.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:0004815	1.00	aspartate-tRNA ligase activity
GO:1901363	0.66	heterocyclic compound binding
GO:0097159	0.66	organic cyclic compound binding
GO:0000166	0.57	nucleotide binding
GO:0035639	0.56	purine ribonucleoside triphosphate binding
GO:0032555	0.56	purine ribonucleotide binding
GO:0032550	0.56	purine ribonucleoside binding
GO:0005524	0.51	ATP 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:0006418	1.00	tRNA aminoacylation for protein translation
GO:0070145	0.75	mitochondrial asparaginyl-tRNA aminoacylation

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:0044444	0.98	cytoplasmic part
GO:0043229	0.91	intracellular organelle
GO:0043231	0.90	intracellular membrane-bounded organelle
GO:0005739	0.89	mitochondrion
GO:0005634	0.73	nucleus
GO:0044446	0.52	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	0.060	2boaA	0.500	4.31	0.052	0.762	3.4.17.-	NA
2	0.060	3ju5C	0.414	4.57	0.055	0.636	2.7.3.3	NA
3	0.060	1wnlA	0.497	3.32	0.100	0.695	6.3.4.15	NA
4	0.060	1qk1A	0.507	3.51	0.061	0.675	2.7.3.2	NA
5	0.060	1l0wB	0.817	1.88	0.307	0.907	6.1.1.12	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	0.01	1qxoC	0.533	4.56	0.056	0.821	0.16	FMN	complex1.pdb.gz	9,10,15
2	0.01	1qxoA	0.532	4.59	0.049	0.821	0.18	EPS	complex2.pdb.gz	10,132,136
3	0.01	2fhjD	0.542	3.88	0.047	0.768	0.18	MFN	complex3.pdb.gz	134,135,137,138
4	0.01	3ju6A	0.515	3.35	0.047	0.662	0.31	ARG	complex4.pdb.gz	18,19,20
5	0.01	1qxoA	0.532	4.59	0.049	0.821	0.17	FMN	complex5.pdb.gz	9,10,15
6	0.01	2ewnB	0.530	3.60	0.090	0.748	0.12	BTX	complex6.pdb.gz	9,10,75,136
7	0.01	1fpyA	0.506	5.05	0.044	0.854	0.18	PPQ	complex7.pdb.gz	9,23,121
8	0.01	2gl6A	0.416	4.44	0.075	0.629	0.10	ADP	complex8.pdb.gz	123,135,136

	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.