D-I-TASSER Q13488-D3

D-I-TASSER results for Q13488-D3

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

Input Sequence in FASTA format

>Q13488 (143 residues)
QRHRLLLETLPELTFLLGLFGYLVFLVIYKWLCVWAARAASAPSILIHFINMFLFSHSPS
NRLLYPRQEVVQATLVVLALAMVPILLLGTPLHLLHRHRRRLRRRPADRQEENKAGLLDL
PDASVNGWSSDEEKAGGLDDEEE

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| QRHRLLLETLPELTFLLGLFGYLVFLVIYKWLCVWAARAASAPSILIHFINMFLFSHSPSNRLLYPRQEVVQATLVVLALAMVPILLLGTPLHLLHRHRRRLRRRPADRQEENKAGLLDLPDASVNGWSSDEEKAGGLDDEEE
Prediction	CSSSSSSSHHHHHHHHHHHHHHHHHHHHHHSCCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	92899985207999999999999999853102357888999974999999986179998878786872799999999999999999843289999999999852556655432111124654333577764323578887789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| QRHRLLLETLPELTFLLGLFGYLVFLVIYKWLCVWAARAASAPSILIHFINMFLFSHSPSNRLLYPRQEVVQATLVVLALAMVPILLLGTPLHLLHRHRRRLRRRPADRQEENKAGLLDLPDASVNGWSSDEEKAGGLDDEEE
Prediction	74220301331233333233332231032001121365654210001020201033364565301530431012003303321231233311111233544465445545454545446466454664555456555475578
	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

CSSSSSSSHHHHHHHHHHHHHHHHHHHHHHSCCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
QRHRLLLETLPELTFLLGLFGYLVFLVIYKWLCVWAARAASAPSILIHFINMFLFSHSPSNRLLYPRQEVVQATLVVLALAMVPILLLGTPLHLLHRHRRRLRRRPADRQEENKAGLLDLPDASVNGWSSDEEKAGGLDDEEE

6o7ua2

0.29

0.24

7.45

3.13

SPARKS-K

SKVDIIGNFIPGLVFMQSIFGYLSWAIVYKWSKDWIKDDKPAPGLLNMLINMFLAPGTIDDQ-LYSGQAKLQVVLLLAALVCVPWLLLYKPLTLRRLNKFNFGDVMIHQVIHTIEFCLNCIS---------------------

6o7ua2

0.34

0.24

7.12

2.11

MUSTER

SKVDIIGNFIPGLVFMQSIFGYLSWAIVYKWSKDWIKDDKPAPGLLNMLINMFLAPGTI-DDQLYSGQAKLQVVLLLAALVCVPWLLLYKPLTLRRLN------------------------------------------KFN

5tj5A

0.29

8.73

5.27

HHsearch

NHLDIIGNFIPGLLFMQGIFGYLSVCIVYKWAVDWVKDGKPAPGLLNMLINMFLSPGTI-DDELYPHQAKVQVFLLLMALVCIPWLLLVKPLHFKFDIMIHQVIHTCLNHTSRALS-LAHAQLSSVLWTMTIQIAFGFRGFVG

6o7ua2

0.30

0.24

7.22

1.63

FFAS-3D

SKVDIIGNFIPGLVFMQSIFGYLSWAIVYKWSKDWIKDDKPAPGLLNMLINMFLAPGTI-DDQLYSGQAKLQVVLLLAALVCVPWLLLYKPLTLRRLNKFNFGD----VMIHQVIHTIE------------------------

2yfaA

0.07

0.06

2.33

1.00

DEthreader

GDYDTRAARVSMDSSAIRADQAMDALSQEVM-ARPEADSVRLQYISKARQLALDTDKRQLPSE--DARLQQFENAVLAYRDAVRQFRDAVANITTSRAEMTVQGADIVRSDALYQIQLER-----------------------

5tj5A

0.27

8.17

2.24

SPARKS-K

NHLDIIGNFIPGLLFMQGIFGYLSVCIVYKWAVDWVKDGKPAPGLLNMLINMFLSPGTI-DDELYPHQAKVQVFLLLMALVCIPWLLLVKPLHFMIHQVIHTIEFCLNCVSHTASYLRLWALSLAHAQLSSVLWTMTIQIAFG

6vq6a

0.35

0.34

10.24

0.89

MapAlign

-PLNIYFGFIPEIIFMSSLFGYLVILIFYKWTAYDAHSSRNAPSLLIHFINMFLFSYPSGNAMLYSGQKGIQCFLIVVAMLCVPWMLLFKPLILRHQYLRKKFDFGDTMVHQAIHTIEYCLGCISNTASYLRLWALSLAHAQL

6vq6a

0.34

10.25

0.92

CEthreader

KPLNIYFGFIPEIIFMSSLFGYLVILIFYKWTAYDAHSSRNAPSLLIHFINMFLFSYPESNAMLYSGQKGIQCFLIVVAMLCVPWMLLFKPLILRHQYLRKKFDFGDTMAHAQLSEVLWTMVIHIGLHVRSLAGGLGLFFIFA

1f6gA

0.12

4.16

0.80

MUSTER

GSALHWAAAG--AATVLLVIVLLAGSYLA-VLAERGAPGAQLITYPAALVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSF--LVTAA-LATWFVGREQERRGHFVRHSEKAAEEAYTRTTRALHERFDRLERMLDDNRR-

6o7ua2

0.30

0.24

7.43

4.81

HHsearch

SKVDIIGNFIPGLVFMQSIFGYLSWAIVYKWSKDWIKDDKPAPGLLNMLINMFLAPGTI-DDQLYSGQAKLQVVLLLAALVCVPWLLLYKPLTLRRLN-----KFN-F----GDV-MIHQTIEFCLNCIS-------------

(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	0.6781

(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	6o7ua	0.72	2.29	0.255	0.832	model1_6o7ua.pdb.gz
2	6m0rA	0.71	2.25	0.264	0.825	model1_6m0rA.pdb.gz
3	6vq6a	0.70	2.61	0.322	0.846	model1_6vq6a.pdb.gz
4	5tj5A	0.66	2.37	0.233	0.776	model1_5tj5A.pdb.gz
5	5voxb2	0.58	2.87	0.223	0.741	model1_5voxb2.pdb.gz
6	4iu8A	0.56	3.39	0.057	0.776	model1_4iu8A.pdb.gz
7	4wd7A	0.56	3.94	0.072	0.832	model1_4wd7A.pdb.gz
8	7jh5A	0.56	4.00	0.076	0.825	model1_7jh5A.pdb.gz
9	5o9zH	0.55	4.17	0.065	0.846	model1_5o9zH.pdb.gz
10	6lyyA	0.55	3.77	0.041	0.783	model1_6lyyA.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:0015078	1.00	hydrogen ion transmembrane transporter activity
GO:0003824	0.99	catalytic activity
GO:0046961	0.98	proton-transporting ATPase activity, rotational mechanism
GO:0051117	0.94	ATPase 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:0044699	0.98	single-organism process
GO:0044765	0.96	single-organism transport
GO:0044763	0.95	single-organism cellular process
GO:0006812	0.95	cation transport
GO:0071704	0.94	organic substance metabolic process
GO:0065007	0.94	biological regulation
GO:0055085	0.94	transmembrane transport
GO:0044238	0.94	primary metabolic process
GO:0044237	0.94	cellular metabolic process
GO:0016043	0.94	cellular component organization
GO:0015992	0.94	proton transport
GO:1902600	0.93	hydrogen ion transmembrane transport
GO:0051452	0.93	intracellular pH reduction
GO:1901564	0.90	organonitrogen compound metabolic process
GO:1901362	0.90	organic cyclic compound biosynthetic process
GO:0044281	0.90	small molecule metabolic process
GO:0044271	0.90	cellular nitrogen compound biosynthetic process
GO:0022607	0.90	cellular component assembly
GO:0007035	0.90	vacuolar acidification
GO:0006139	0.90	nucleobase-containing compound metabolic process
GO:0070072	0.89	vacuolar proton-transporting V-type ATPase complex assembly
GO:0015986	0.89	ATP synthesis coupled proton transport

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:0044444	0.99	cytoplasmic part
GO:0044446	0.98	intracellular organelle part
GO:0044425	0.98	membrane part
GO:0044437	0.97	vacuolar part
GO:0098796	0.93	membrane protein complex
GO:0016469	0.88	proton-transporting two-sector ATPase complex
GO:0016471	0.87	vacuolar proton-transporting V-type ATPase complex
GO:0016020	0.70	membrane

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	2iukA	0.421	5.17	0.083	0.713	1.13.11.12	NA
2	0.060	2fenD	0.482	4.50	0.124	0.762	5.5.1.2	NA
3	0.060	1frvB	0.475	3.68	0.035	0.678	1.12.2.1	12
4	0.060	2noxB	0.469	3.92	0.074	0.692	1.13.11.11	17
5	0.060	2p0mB	0.430	4.49	0.024	0.678	1.13.11.33	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	0.03	3dtuA	0.497	4.79	0.107	0.881	0.69	TRD	complex1.pdb.gz	18,21,25
2	0.03	3dtuC	0.502	4.93	0.134	0.916	0.57	DMU	complex2.pdb.gz	20,23,24,27
3	0.01	2onjB	0.517	4.23	0.051	0.790	0.42	ANP	complex3.pdb.gz	24,25,29,31
4	0.01	2c3oA	0.521	4.58	0.038	0.881	0.41	SF4	complex4.pdb.gz	23,48,49,52
5	0.01	2hydA	0.523	4.20	0.056	0.804	0.49	ADP	complex5.pdb.gz	24,25,48
6	0.01	3id60	0.342	4.55	0.017	0.517	0.47	III	complex6.pdb.gz	2,5,9,14,18,21,67,71,78,82,85,88,89,92

	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.