D-I-TASSER Q03468-D2

D-I-TASSER results for Q03468-D2

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

Input Sequence in FASTA format

>Q03468 (78 residues)
QLVDVEKEYRSVLDDLTSCTTSLRQINKIIEQLSPQAATSRDINRKLDSVKRQKYNKEQQ
LKKITAKQKHLQAILGGA

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| QLVDVEKEYRSVLDDLTSCTTSLRQINKIIEQLSPQAATSRDINRKLDSVKRQKYNKEQQLKKITAKQKHLQAILGGA
Prediction	CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
Confidence	844899999999999999999999999999966842133247899999999988859999999999999999997589
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| QLVDVEKEYRSVLDDLTSCTTSLRQINKIIEQLSPQAATSRDINRKLDSVKRQKYNKEQQLKKITAKQKHLQAILGGA
Prediction	846634641451154144035315404511651446435456155425414555554554255144545404532658
	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

                   |                   |                   |

SS
Seq

CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
QLVDVEKEYRSVLDDLTSCTTSLRQINKIIEQLSPQAATSRDINRKLDSVKRQKYNKEQQLKKITAKQKHLQAILGGA

5szhA

0.06

2.73

1.50

DEthreader

EELKRLYKAQAIQRQLEEVEERQRASEIQGVRLEKALRGEAQLLQEWFKLVLEKNKLMRYESELLIMAQELELEDHQR

6hdzA1

0.14

0.13

4.41

0.87

SPARKS-K

RIEALEEQRKSVQTRTEQLQAERNARSKAIGQAKQRGEDIAPLLADVDRMGSELEEGKRQLDAIQGELDAMLLG----

6yvuA

0.17

5.50

0.71

MapAlign

QLAKAKTELNEVSLAIKKSSMKMELLKKELLTIEPKLNPSSQIIARNEEILRDIGECENEIKTKQMSLKKCQEEVSTI

6ewyA

0.09

3.42

0.51

CEthreader

SVNKAMVDVETARDNAAAAEDDLEVSQRAVKDANAAIAVMANLQRARTERVNTESAARLAKQKADKAAADAKASQDAA

5xg2A

0.17

5.46

0.64

MUSTER

KLSDLEKELELARKDLEKVLAEERAVREEIEVAKRRIN---ELDTLIERERGELAKLRGRIERLERKRDKLKKALENP

4cvoA

1.00

0.44

12.21

0.94

HHsearch

QLVDVEKEYRSVLDDLTSCTTSLRQINKIIEQLS--------------------------------------------

6hdzA1

0.14

0.13

4.38

0.80

FFAS-3D

RIEALEEQRKSVQTRTEQLQAERNARSKAIGQAKQRGEDIAPLLADVDRMGSELEEGKRQLDAIQGELDAML------

5n77A2

0.06

2.73

0.42

EigenThreader

QGDEYDEALSTLAELEDIGWKVRLCLMDTQRALNFLVLPGGQLEQILRDIESLLPHNESLFQKVNFLMQAAMGFINIE

5xg2A

0.09

3.38

0.51

CNFpred

QSFELRIKLSDLEKELELARKDLEKVLAEERAVREEIEV---AKRRINELDTLIERERGELAKLRGRIERLERKRDKL

6yvuB

0.10

3.77

1.50

DEthreader

SCSSKEKTLVLERRELEGTRVSLEERTKNLVSKMEKTLSDVELSSDELKVIEEQLKHTKLALAENDTNMNETLNLKVL

(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	0.7666

(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	4rsiB	0.92	1.05	0.077	1.000	model1_4rsiB.pdb.gz
2	2zbiB	0.91	1.11	0.051	1.000	model1_2zbiB.pdb.gz
3	5xbjA1	0.91	1.23	0.141	1.000	model1_5xbjA1.pdb.gz
4	6xkyA	0.90	1.14	0.090	1.000	model1_6xkyA.pdb.gz
5	1l8dA	0.90	1.18	0.090	1.000	model1_1l8dA.pdb.gz
6	4rsjA	0.89	1.28	0.179	1.000	model1_4rsjA.pdb.gz
7	2k48A	0.85	1.49	0.091	0.987	model1_2k48A.pdb.gz
8	3v47C	0.81	1.90	0.065	0.974	model1_3v47C.pdb.gz
9	1ucuA1	0.79	2.16	0.064	1.000	model1_1ucuA1.pdb.gz
10	4cfiA	0.79	2.02	0.079	0.897	model1_4cfiA.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:0047485	1.00	protein N-terminus binding
GO:0032403	1.00	protein complex binding
GO:0030296	1.00	protein tyrosine kinase activator activity
GO:0008094	1.00	DNA-dependent ATPase activity
GO:0008022	1.00	protein C-terminus binding
GO:0005524	1.00	ATP binding
GO:0003682	1.00	chromatin binding
GO:0003677	1.00	DNA binding
GO:0004386	0.53	helicase activity
GO:0003678	0.52	DNA helicase 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:0006974	1.00	cellular response to DNA damage stimulus
GO:0008152	0.76	metabolic process
GO:0044238	0.75	primary metabolic process
GO:0044237	0.75	cellular metabolic process
GO:0043170	0.75	macromolecule metabolic process
GO:0044260	0.74	cellular macromolecule metabolic process
GO:0065007	0.72	biological regulation
GO:0034641	0.72	cellular nitrogen compound metabolic process
GO:0090304	0.71	nucleic acid metabolic process
GO:0050789	0.71	regulation of biological process
GO:0050794	0.70	regulation of cellular process
GO:0016070	0.69	RNA metabolic process
GO:0044271	0.68	cellular nitrogen compound biosynthetic process
GO:0009059	0.68	macromolecule biosynthetic process
GO:0060255	0.67	regulation of macromolecule metabolic process
GO:0032774	0.67	RNA biosynthetic process
GO:0080090	0.66	regulation of primary metabolic process
GO:0048522	0.66	positive regulation of cellular process
GO:0031323	0.66	regulation of cellular metabolic process
GO:0031326	0.65	regulation of cellular biosynthetic process
GO:0019219	0.65	regulation of nucleobase-containing compound metabolic process
GO:0010556	0.65	regulation of macromolecule biosynthetic process
GO:0010468	0.65	regulation of gene expression
GO:1902680	0.64	positive regulation of RNA biosynthetic process
GO:0010628	0.64	positive regulation of gene expression
GO:0006355	0.64	regulation of transcription, DNA-templated
GO:0045893	0.63	positive regulation of transcription, DNA-templated
GO:0006259	0.63	DNA metabolic process
GO:0032786	0.62	positive regulation of DNA-templated transcription, elongation
GO:0009628	0.62	response to abiotic stimulus
GO:0006289	0.62	nucleotide-excision repair
GO:0009411	0.61	response to UV
GO:0006979	0.61	response to oxidative stress
GO:0006284	0.61	base-excision repair
GO:0006283	0.61	transcription-coupled nucleotide-excision repair

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:0008023	1.00	transcription elongation factor complex
GO:0005730	1.00	nucleolus
GO:0005654	1.00	nucleoplasm
GO:0005634	1.00	nucleus

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	0.100	1a91A	0.626	2.54	0.054	0.897	3.6.3.14	NA
2	0.067	1wu0A	0.557	2.85	0.029	0.846	3.6.3.14	NA
3	0.066	1vp7B	0.531	2.51	0.059	0.756	3.1.11.6	NA
4	0.066	1fyjA	0.487	1.73	0.088	0.603	6.1.1.15 6.1.1.17	NA
5	0.060	1mhyD	0.732	1.81	0.029	0.885	1.14.13.25	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:

Click to view	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	1ujw1	0.729	2.11	0.118	0.974	0.51	III	complex1.pdb.gz	9,69,70,71,72,73,75,76

	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.