D-I-TASSER Q14534-D3

D-I-TASSER results for Q14534-D3

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

Input Sequence in FASTA format

>Q14534 (147 residues)
FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAVS
SHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEK
IYPQIPDHLKEPFLEATDNSHLRSMPA

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAVSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA
Prediction	CCCCHHHHHHHHHCHHHHHCCCCCSSSSSSSSSSCCCCSSSSSCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCSSSSSSCCCCSSSSSCCCCCSSSSSSCCCCCCHHHHHHHHHHCCCCCCHHHHHHHHHHHHHCCCCCCCC
Confidence	988458999999672766426134576379999778972999605666666556777766479999984778899992599980899599983289844999985899996999999973144699789999999998199888999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAVSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA
Prediction	743432141046122540054244440420202346655424133434566325644534020000014407124742010001542000001133620000010437316502520362014302760362035017765246238
	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

CCCCHHHHHHHHHCHHHHHCCCCCSSSSSSSSSSCCCCSSSSSCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCSSSSSSCCCCSSSSSCCCCCSSSSSSCCCCCCHHHHHHHHHHCCCCCCHHHHHHHHHHHHHCCCCCCCC
FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAVSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA

6c6nA

0.87

0.75

21.06

1.17

DEthreader

-------------------VLGVGFLQVGYMIHDQESKSEVQIPYPLSENQVQSGRA--SSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA

6c6nA

0.99

27.63

1.31

SPARKS-K

FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAFHSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA

6c6nA

0.99

27.82

1.26

MapAlign

FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAFSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA

6c6nA

0.99

27.82

1.77

CEthreader

FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAFSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA

6c6nA

0.97

27.08

2.51

HHsearch

FLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNDVVTGDEVSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPA

6c6nA

0.94

0.92

25.77

1.53

EigenThreader

GEFLGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAFSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNS----HLR

5dbjE

0.12

0.10

3.61

1.00

DEthreader

------------------GPAGHGELVKGAAWTSADSHRSAEILFRKQEGVDRFTFH-RFQFAIHSWFDNFDRAKVDYIFIHFLPMTWVWQIPITETITSVGVVTQKQYTLTYEEFFWEAVKTRE-N-LHDALKASEQVRPFKKEAY

5dbjE

0.14

4.66

1.08

MapAlign

SLVPATTPVLLEIGVMEKIEKANFPKKFGAAWTSAHDFRSAEILFNERKQEGVDFTFHVNQFAIHSWFDNFSATKVDYIFIHFLPMTWVWQIPITETITSVGVVTQKQYSDLYEEFFWE-AVKTR-ENLHDALKASEQVRPFKKEAY

5mogA

0.04

2.02

1.00

DEthreader

LHIF--FGAYP--NIQNLFGL--RLQWKEMIFAMPNKPEFSRFDFPETPEKHGKMAFL-PVINVHIWFDRLKNTY-DHLLFSRSSLLSVYADVYDPNRSMLELVFAEWVGRSDTEIIE-ATMQELFPDEIAADQKI--L-KYHVVTS

3e1tA

0.11

0.10

3.71

0.69

SPARKS-K

SLLPATVHICAMLGLTDEMKRAGFPIKRGGTFRWGKEPEPWTFGFTRHPDDPYGFAYQVENVALYGYFENGKRLRQGNILSAAFQDGWFWYIPLSDTLTSVGAVVSEAIKDGHEAALLRYIDRC------PIIKEYLAPATRVTTGD

(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	0.7647

(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	6c6nA	0.94	1.32	0.986	0.986	model1_6c6nA.pdb.gz
2	5dbjE	0.78	2.92	0.131	0.973	model1_5dbjE.pdb.gz
3	3i3lA	0.77	2.59	0.133	0.952	model1_3i3lA.pdb.gz
4	3e1tA	0.77	3.10	0.103	0.980	model1_3e1tA.pdb.gz
5	6bzaA	0.74	2.79	0.065	0.925	model1_6bzaA.pdb.gz
6	2x3nA	0.72	3.06	0.162	0.952	model1_2x3nA.pdb.gz
7	5fn0A	0.72	2.96	0.142	0.946	model1_5fn0A.pdb.gz
8	3nixA	0.72	3.13	0.144	0.932	model1_3nixA.pdb.gz
9	4k22A	0.72	3.27	0.108	0.939	model1_4k22A.pdb.gz
10	4n9xA	0.72	3.21	0.087	0.925	model1_4n9xA.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:0004497	0.98	monooxygenase activity
GO:0004506	0.89	squalene monooxygenase 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:0044710	0.94	single-organism metabolic process
GO:0016125	0.85	sterol metabolic process
GO:1902652	0.68	secondary alcohol metabolic process
GO:0044711	0.68	single-organism biosynthetic process
GO:0016126	0.60	sterol biosynthetic process
GO:0042221	0.55	response to chemical
GO:0009987	0.54	cellular 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	0.88	intracellular part
GO:0044444	0.72	cytoplasmic part
GO:0016020	0.70	membrane
GO:0043231	0.67	intracellular membrane-bounded organelle
GO:0044425	0.56	membrane part
GO:0044446	0.55	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	1pn0C	0.640	3.67	0.129	0.932	1.14.13.7	NA
2	0.060	1oj9A	0.615	3.68	0.101	0.898	1.4.3.4	NA
3	0.060	1rsgA	0.615	3.63	0.069	0.905	1.5.3.11	NA
4	0.060	1c0kA	0.572	3.83	0.102	0.850	1.4.3.3	92
5	0.060	2vvmA	0.559	4.21	0.074	0.884	1.4.3.4	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	0.07	1iutA	0.666	3.48	0.130	0.932	0.12	FAD	complex1.pdb.gz	3,4,5,29,54
2	0.05	1dodA	0.667	3.46	0.130	0.932	0.16	DOB	complex2.pdb.gz	6,30,55
3	0.03	2x3nA	0.721	3.06	0.162	0.952	0.12	FAD	complex3.pdb.gz	4,20,23,28,29
4	0.02	1dobA	0.665	3.49	0.130	0.932	0.21	FAD	complex4.pdb.gz	4,5,19,20,29
5	0.01	2y6qA	0.674	3.27	0.066	0.912	0.15	I7T	complex5.pdb.gz	54,93,94,95,102
6	0.01	2gmjA	0.642	3.63	0.059	0.891	0.18	SF4	complex6.pdb.gz	4,57,58,59

	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.