D-I-TASSER Q96DT6-D1

D-I-TASSER results for Q96DT6-D1

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

Input Sequence in FASTA format

>Q96DT6 (202 residues)
MEATGTDEVDKLKTKFISAWNNMKYSWVLKTKTYFSRNSPVLLLGKCYHFKYEDEDKTLP
AESGCTIEDHVIAGNVEEFRKDFISRIWLTYREEFPQIEGSALTTDCGWVPVRLGGERTN
TDYLEFVKGILSLEYCVGIIGGKPKQSYYFAGFQDDSLIYMDPHYCQSFVDVSIKDFPLE
TFHCPSPKKMSFRKMDPSCTIG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MEATGTDEVDKLKTKFISAWNNMKYSWVLKTKTYFSRNSPVLLLGKCYHFKYEDEDKTLPAESGCTIEDHVIAGNVEEFRKDFISRIWLTYREEFPQIEGSALTTDCGWVPVRLGGERTNTDYLEFVKGILSLEYCVGIIGGKPKQSYYFAGFQDDSLIYMDPHYCQSFVDVSIKDFPLETFHCPSPKKMSFRKMDPSCTIG
Prediction	CCCCCCCHHHHHHHHHHHHHHHSSSSCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHHHHCHHHHCCSSCCCCHHHHHHHCHCCCCCCCCCSSSSSSSSSCCCCCCHHHHHHHHHHHCCCCCSSSSCCCCCCCSSSSSSCCCCSSSSCCCCCCCCCCCCCCCCCCCCSCCCCCCSCCHHHCCCCCSCC
Confidence	9987865367899999987642033025677888899847897557762577876556641246677766654126664130103632214653200147888531799865525898798999999999739651124058888518999960782798479876424456888887654327985334454389551158
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MEATGTDEVDKLKTKFISAWNNMKYSWVLKTKTYFSRNSPVLLLGKCYHFKYEDEDKTLPAESGCTIEDHVIAGNVEEFRKDFISRIWLTYREEFPQIEGSALTTDCGWVPVRLGGERTNTDYLEFVKGILSLEYCVGIIGGKPKQSYYFAGFQDDSLIYMDPHYCQSFVDVSIKDFPLETFHCPSPKKMSFRKMDPSCTIG
Prediction	8556557536403430231033131302152464044610010012013343664453443333211431234541650353113431331366056266562311000000201244235302500340052420001214444300000012452000000132352252666724242111531340406502000047
	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                 180                 200

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCHHHHHHHHHHHHHHHSSSSCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHHHHCHHHHCCSSCCCCHHHHHHHCHCCCCCCCCCSSSSSSSSSCCCCCCHHHHHHHHHHHCCCCCSSSSCCCCCCCSSSSSSCCCCSSSSCCCCCCCCCCCCCCCCCCCCSCCCCCCSCCHHHCCCCCSCC
MEATGTDEVDKLKTKFISAWNNMKYSWVLKTKTYFSRNSPVLLLGKCYHFKYEDEDKTLPAESGCTIEDHVIAGNVEEFRKDFISRIWLTYREEFPQIEGSALTTDCGWVPVRLGGERTNTDYLEFVKGILSLEYCVGIIGGKPKQSYYFAGFQDDSLIYMDPHYCQSFVDVSIKDFPLETFHCPSPKKMSFRKMDPSCTIG

2d1iA

0.30

0.23

7.05

1.00

DEthreader

-------------------T--LRFAEF-EDFPETS--EPVWILGRK-YSI-F--------------------TEKDEILSDVASRLWMIFAFSYYLKKVSLVRPLVLLIPLRLGLTDINEAYVETLKHCFMMPQSLGVIGGKPNSAHYFIGYVGEELIYLDPHTTQAVEPTDGCFIPDESFHCQHPCRMSIAELDPSIAVG

2p82A

0.38

0.27

7.93

1.87

SPARKS-K

-------------------------------------DELVWILGKQHLL----------------------KTEKSKLLSDISARLWFTYRRKFSPIGGTGPSSDAGWVPLRLGINQINPVYVDAFKECFKMPQSLGALGGKPNNAYYFIGFLGDELIFLDPHTTQTFVDTEENGTNDQTFHCLQPQRMNILNLDPSVALG

2p82A

0.34

0.24

7.26

1.34

MapAlign

-------------------------------------DELVWILGKQHLLKT----------------------EKSKLLSDISARLWFTYRRKVLPLSAYCSAWKLLIVPLRLGINQINPVYVDAFKECFKMPQSLGALGGKPNNAYYFIGFLGDELIFLDPHTTQTFVTEENGTVNDQTFHCLSPQRMNILNLDPSVALG

2p82A

0.38

0.27

8.06

1.62

CEthreader

-------------------------------------DELVWILGKQHLLKTE----------------------KSKLLSDISARLWFTYRRKFSPIGGTGPSSDAGIVPLRLGINQINPVYVDAFKECFKMPQSLGALGGKPNNAYYFIGFLGDELIFLDPHTTQTFVDTEENTVNDQTFHCLQPQRMNILNLDPSVALG

2d1iA

0.38

0.29

8.66

0.87

MUSTER

---------------------TLRF---AEFEDFPETSEPVWILGRKYSIFTE----------------------KDEILSDVASRLWFTYRKNFPAIGGTGPTSDTGWIPLRLGLTDINEAYVETLKHCFMMPQSLGVIGGKPNSAHYFIGYVGEELIYLDPHTTQPAVEPTGCFIPDESFHCQHPCRMSIAELDPSIAVG

2d1iA

0.38

0.29

8.66

7.66

HHsearch

---------------------TLR---FAEFEDFPETSEPVWILGRKYSIFTE----------------------KDEILSDVASRLWFTYRKNFPAIGGTGPTSDTGWIPLRLGLTDINEAYVETLKHCFMMPQSLGVIGGKPNSAHYFIGYVGEELIYLDPHTTQPAVEPTDCFIPDESFHCQHPCRMSIAELDPSIAVG

2p82A

0.36

0.25

7.52

1.31

FFAS-3D

-------------------------------------DELVWILGKQHLLKTE----------------------KSKLLSDISARLWFTYRRKFSPIGGTGPSSDAGWGCMRLGINQINPVYVDAFKECFKMPQSLGALGGKPNNAYYFIGFLGDELIFLDPHTTQTFVDTEENGTVNDFHCLQSPQRMNILNLDPSVALG

2d1iA

0.22

0.19

5.93

0.90

EigenThreader

------------------------TLRFAEFEDFPETSEPVWILGRKYSIFTEPAIGGTGPTSDTGW---GCMLRCGQMIFAQALVCRHLSVLNAFIDRKDSYYSDTWSIPLRLGLTDINEAYVETLKHCFMMPQSLGVIGGKPNSAHYFIGYVGEELIYLDPHTTQPAVEPTDGCFIPDESFHCQHPPAEL---DPSIAVG

2d1iA

0.28

0.19

5.91

2.05

CNFpred

-----------VAQVLKKLAVFD-------------TWSSLAVHIAMD---------------------------NTVVMEEIRRLCRTS----------SPWRPLVLLIPLRLGLTDINEAYVETLKHCFMMPQSLGVIGGKPNSAHYFIGYVGEELIYLDPHTTQPAVEPTDGFIPDESFHCQHPCRMSIAELDPSIAVG

2p82A

0.31

0.22

6.58

0.83

DEthreader

----------------------------------D---ELVWILGKQHLLK----------------------TEKSKLLSDISARLWMMLAFCCYLKKLSLAVPLLLIVPLRLGINQINPVYVDAFKECFKMPQSLGALGGKPNNAYYFIGFLGDELIFLDPHTTQFVDTENGTVN-DQTFHCLQPQRMNILNLDPSVALG

(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	0.6073

(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	2d1iA	0.69	2.48	0.346	0.772	model1_2d1iA.pdb.gz
2	2p82A	0.65	2.16	0.357	0.708	model1_2p82A.pdb.gz
3	2z84A	0.46	4.07	0.096	0.614	model1_2z84A.pdb.gz
4	2avwD	0.45	4.08	0.055	0.609	model1_2avwD.pdb.gz
5	3bb7A	0.44	4.37	0.090	0.614	model1_3bb7A.pdb.gz
6	2btwA	0.44	4.40	0.087	0.624	model1_2btwA.pdb.gz
7	5ejjA	0.44	4.23	0.073	0.599	model1_5ejjA.pdb.gz
8	1x9yA	0.44	4.37	0.101	0.614	model1_1x9yA.pdb.gz
9	3oqcA2	0.43	4.17	0.073	0.599	model1_3oqcA2.pdb.gz
10	1cv8A	0.39	3.60	0.097	0.510	model1_1cv8A.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:0008234	1.00	cysteine-type peptidase activity
GO:0004197	0.99	cysteine-type endopeptidase 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	0.99	cellular process
GO:1905037	0.98	autophagosome organization
GO:0070925	0.98	organelle assembly
GO:0044765	0.98	single-organism transport
GO:0044763	0.98	single-organism cellular process
GO:0019538	0.98	protein metabolic process
GO:0015031	0.98	protein transport
GO:0006914	0.98	autophagy
GO:1902582	0.97	single-organism intracellular transport
GO:0090150	0.97	establishment of protein localization to membrane
GO:0006605	0.97	protein targeting
GO:0006508	0.97	proteolysis
GO:0000045	0.97	autophagosome assembly
GO:0061726	0.96	mitochondrion disassembly
GO:0051604	0.96	protein maturation
GO:0018410	0.96	C-terminal protein amino acid modification
GO:0007005	0.96	mitochondrion organization
GO:0006612	0.96	protein targeting to membrane
GO:0006497	0.96	protein lipidation
GO:0051697	0.95	protein delipidation
GO:0044804	0.95	nucleophagy
GO:0016485	0.95	protein processing
GO:0006501	0.95	C-terminal protein lipidation
GO:0000422	0.95	mitophagy

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:0044444	1.00	cytoplasmic part
GO:0005829	0.99	cytosol

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	2o6xA	0.403	4.82	0.070	0.599	3.4.22.15	NA
2	0.060	1ukwA	0.400	5.48	0.029	0.668	1.3.99.3	NA
3	0.060	3eqlM	0.311	5.69	0.027	0.535	2.7.7.6	110
4	0.060	2wbiB	0.388	5.86	0.041	0.688	1.3.99.-	NA
5	0.060	1by8A	0.402	4.97	0.041	0.604	3.4.22.38	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	0.05	2z0d0	0.643	2.38	0.338	0.723	0.60	III	complex1.pdb.gz	91,112,113,116,117,147,196,198,199
2	0.01	1dgjA	0.413	6.03	0.037	0.772	0.54	FES	complex2.pdb.gz	141,142,143,144,146,147
3	0.01	2z8yD	0.397	5.93	0.018	0.733	0.61	SF4	complex3.pdb.gz	128,130,131,136,138
4	0.01	1mjgA	0.393	6.24	0.028	0.767	0.54	SF4	complex4.pdb.gz	141,149,150,152,158,159,190
5	0.01	2z8yC	0.398	6.00	0.027	0.743	0.54	SF4	complex5.pdb.gz	140,142,149

	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.