D-I-TASSER Q96Q11-D1

D-I-TASSER results for Q96Q11-D1

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

Input Sequence in FASTA format

>Q96Q11 (180 residues)
MLRCLYHWHRPVLNRRWSRLCLPKQYLFTMKLQSPEFQSLFTEGLKSLTELFVKENHELR
IAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENF
EITTLRIDVTTDGRHAEVEFTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MLRCLYHWHRPVLNRRWSRLCLPKQYLFTMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRIDVTTDGRHAEVEFTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK
Prediction	CCHHHHHHCCCCCCCCCCCCCCCCCCCSCCCCCCHHHHHHCCHHHHHHHHHHHHCCCSSSSSCCHHHHHHCCCCCCCSSSSSCCCHHHHHHHHHHHCCCCCCCCCCCCCSSSSSSCCSSSSSSSCCSCCCCCCCCCCSSCCCCHHHHHHHHCHHHHHSCSCCCCCSSSCCCCHHHHHHCC
Confidence	931223222443346665556786641110234602355450999999999999099899986689999819999857999658999999999983996456666312479999999789998322103579988734537999999725011354211669998981899699998669
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MLRCLYHWHRPVLNRRWSRLCLPKQYLFTMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRIDVTTDGRHAEVEFTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK
Prediction	613202522343364545434344543142425356255203720450052057340300001200002017253430100010316302510572635323641451200102257440100001323547423051424231430041123000000113743002123225205738
	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 AttentionPotential. 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

                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCHHHHHHCCCCCCCCCCCCCCCCCCCSCCCCCCHHHHHHCCHHHHHHHHHHHHCCCSSSSSCCHHHHHHCCCCCCCSSSSSCCCHHHHHHHHHHHCCCCCCCCCCCCCSSSSSSCCSSSSSSSCCSCCCCCCCCCCSSCCCCHHHHHHHHCHHHHHSCSCCCCCSSSCCCCHHHHHHCC
MLRCLYHWHRPVLNRRWSRLCLPKQYLFTMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRIDVTTDGRHAEVEFTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

1ou5A

0.94

0.73

20.58

1.17

DEthreader

---------------------------DKMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRI-----------FTTDWQK-DAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKV

1ou5A1

0.98

0.77

21.48

2.73

SPARKS-K

---------------------------DKMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLR------------IFTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

6q52A

0.40

0.28

8.36

1.21

MapAlign

--------------------------------------DDKMNTAIKVIHTLKAAGFEAYIVGGAVRDLLLGKTPHDVDVASSALPQQVKVL-----FRTV-DTGIDHGTVLVLLDGEGIEVTTFRTE--------SVEFVLSLEEDLRRRDFTINAMAMTEDLKIIDPFGGKEDLKNKV

6q52A

0.40

0.28

8.37

1.20

CEthreader

--------------------------------------DDKMNTAIKVIHTLKAAGFEAYIVGGAVRDLLLGKTPHDVDVASSALPQQVKVLF-----DRTVDTGIDHGTVLVLLDGEGIEVTTFRTE--------SVEFVLSLEEDLRRRDFTINAMAMTEDLKIIDPFGGKEDLKNKV

1ou5A1

0.99

0.77

21.63

2.38

MUSTER

---------------------------DKMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRI------------FTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

1ou5A

0.99

0.77

21.63

3.36

HHsearch

---------------------------DKMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRI------------FTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

1ou5A1

0.99

0.77

21.48

2.00

FFAS-3D

----------------------------KMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRIF------------TTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

1ou5A1

0.95

0.74

20.88

1.42

EigenThreader

---------------------------DKMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRI-----------FTTDWQ-KDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

1ou5A

1.00

0.77

21.62

1.86

CNFpred

-----------------------------MKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRI------------FTTDWQKDAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

1ou5A1

0.94

0.74

20.73

1.17

DEthreader

---------------------------DKMKLQSPEFQSLFTEGLKSLTELFVKENHELRIAGGAVRDLLNGVKPQDIDFATTATPTQMKEMFQSAGIRMINNRGEKHGTITARLHEENFEITTLRI-----------FTTDWQK-DAERRDLTINSMFLGFDGTLFDYFNGYEDLKNKK

(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	0.7458

(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 AttentionPotential, 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	1ou5A	0.73	1.45	0.950	0.783	model1_1ou5A.pdb.gz
2	3aqkA1	0.68	2.04	0.321	0.761	model1_3aqkA1.pdb.gz
3	6q52A	0.68	1.63	0.403	0.717	model1_6q52A.pdb.gz
4	1mivA	0.67	1.23	0.331	0.706	model1_1mivA.pdb.gz
5	3wfoA1	0.60	3.58	0.204	0.783	model1_3wfoA1.pdb.gz
6	1vfgB1	0.53	2.27	0.243	0.617	model1_1vfgB1.pdb.gz
7	3g79A2	0.39	5.22	0.019	0.667	model1_3g79A2.pdb.gz
8	1vbgA1	0.38	5.50	0.038	0.667	model1_1vbgA1.pdb.gz
9	3lftA	0.31	5.66	0.031	0.550	model1_3lftA.pdb.gz
10	3c1oA1	0.28	4.80	0.041	0.444	model1_3c1oA1.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:0070566	1.00	adenylyltransferase activity
GO:0004810	0.80	tRNA adenylyltransferase activity
GO:1901363	0.74	heterocyclic compound binding
GO:0097159	0.74	organic cyclic compound binding
GO:0003676	0.63	nucleic acid binding
GO:0003723	0.61	RNA 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	0.99	cellular process
GO:0008152	0.94	metabolic process
GO:0071704	0.93	organic substance metabolic process
GO:0044238	0.92	primary metabolic process
GO:0043170	0.92	macromolecule metabolic process
GO:0034641	0.92	cellular nitrogen compound metabolic process
GO:0090304	0.91	nucleic acid metabolic process
GO:0044260	0.91	cellular macromolecule metabolic process
GO:0016070	0.90	RNA metabolic process
GO:0006396	0.89	RNA processing
GO:0034660	0.72	ncRNA metabolic process
GO:0006399	0.71	tRNA metabolic process
GO:0008033	0.69	tRNA processing
GO:0044699	0.66	single-organism 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	0.98	intracellular part
GO:0044444	0.92	cytoplasmic part
GO:0043226	0.82	organelle
GO:0043229	0.81	intracellular organelle
GO:0043231	0.79	intracellular membrane-bounded organelle
GO:0005739	0.67	mitochondrion
GO:0044446	0.58	intracellular organelle part
GO:0005622	0.57	intracellular

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	2cfmA	0.431	5.09	0.065	0.717	6.5.1.1	NA
2	0.060	1jmsA	0.486	3.72	0.082	0.656	2.7.7.31	NA
3	0.060	1vj7A	0.425	4.30	0.063	0.617	2.7.6.5 3.1.7.2	NA
4	0.060	1kwgA	0.448	5.23	0.064	0.744	3.2.1.23	149
5	0.060	1ohcA	0.453	5.26	0.070	0.778	3.1.3.48 3.1.3.16	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	3h3aB	0.672	2.60	0.275	0.789	0.63	CTP	complex1.pdb.gz	63,64,67,151,152,156
2	0.10	1miwA	0.687	1.30	0.321	0.728	0.73	ATP	complex2.pdb.gz	63,64,67,150,151,152,156
3	0.02	2bpfA	0.482	3.61	0.075	0.644	0.80	MG	complex3.pdb.gz	64,75,77,79
4	0.02	8icrA	0.475	3.89	0.086	0.656	0.74	DTP	complex4.pdb.gz	68,71,75,76,77
5	0.01	1jmsA	0.486	3.72	0.082	0.656	0.65	NA	complex5.pdb.gz	68,70,71,72,73
6	0.01	8icbA	0.472	3.90	0.086	0.656	0.64	QNA	complex6.pdb.gz	103,104,105,106,109,110
7	0.01	1zqqA	0.472	3.94	0.086	0.656	0.62	QNA	complex7.pdb.gz	64,65,71

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.