D-I-TASSER Q16594-D1

D-I-TASSER results for Q16594-D1

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

Input Sequence in FASTA format

>Q16594 (264 residues)
MESGKTASPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSH
AKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRY
CLTAPNYRLKSLQKKASTSAGRITVPRLSVGSVTSRPSTPTLGTPTPQTMSVSTKVGTPM
SLTGQRFTVQMPTSQSPAVKASIPATSAVQNVLINPSLIGSKNILITTNMMSSQNTANES
SNALKRKREDDDDDDDDDDDYDNL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MESGKTASPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSHAKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRYCLTAPNYRLKSLQKKASTSAGRITVPRLSVGSVTSRPSTPTLGTPTPQTMSVSTKVGTPMSLTGQRFTVQMPTSQSPAVKASIPATSAVQNVLINPSLIGSKNILITTNMMSSQNTANESSNALKRKREDDDDDDDDDDDYDNL
Prediction	CCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	988778875579847999999999909850165789999999999999999999999985188889999999999987503458999999999999997158999988888878998322345667232356667776654456776666776788887655667787644455789877766777303268888886666666676777777786545788743334677888766777776565432355544564222369
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MESGKTASPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSHAKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRYCLTAPNYRLKSLQKKASTSAGRITVPRLSVGSVTSRPSTPTLGTPTPQTMSVSTKVGTPMSLTGQRFTVQMPTSQSPAVKASIPATSAVQNVLINPSLIGSKNILITTNMMSSQNTANESSNALKRKREDDDDDDDDDDDYDNL
Prediction	865664755653240041033006524155125501520241023003300520430063175551425102100302344414633225203410553164313314754103014443102233151354655455645544446454544575454443545444444444437344434444343424445444254444355445554444444455634343644445534546665342535554444655653677
	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                 200                 220                 240                 260

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MESGKTASPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSHAKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRYCLTAPNYRLKSLQKKASTSAGRITVPRLSVGSVTSRPSTPTLGTPTPQTMSVSTKVGTPMSLTGQRFTVQMPTSQSPAVKASIPATSAVQNVLINPSLIGSKNILITTNMMSSQNTANESSNALKRKREDDDDDDDDDDDYDNL

1vt4I

0.03

1.90

0.61

CEthreader

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG------GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

3zgqA

0.04

1.99

0.58

EigenThreader

LSSPSNYKLECPDNNIGYAITVYRLDDVKSFSLGPLRKAVTLNIEEILVLRYAAKFYRRK-----NSWNKALELLKKALEVTPTSSFLHHQMGLCYRAQMIQIKKATHNRPKGKDKLKVDELISSAIFHFKAAMERDSMFAFAYTDLANMYAEGGQITDDHKHQIHYHYGRFQEFHRKSENTAIHHYLEALKVKDR----SPLRTKLTSALKKLSTKRLCHNALDVQSLSALGFVYKLEGEKRQAAEYYEKAQKIDPENAEFLT

6um1A

0.03

1.52

0.83

DEthreader

TAKSRFEIEWVLCGVSQRFD---------------LSALARNICHRVAAGRFYSDGDECGGG-------QK-IITNGCFYEFE-IVTLDQYDVEGSLLVCFL--LILGLNDTVV-----RVCGQMFTYPPEANLGYSTTYTFSWPTAATGHLFDLSSLSGRAGNENCGAGKSVLDKRTTLFFSWLACERTGGYEAYDESPDFYINICQPLN-----------------ARVAFETSLCDFVFE-G---YEIQLSSITGSSSPAD

6t9iF

0.37

0.16

4.61

1.65

FFAS-3D

------------PRDVRLLHLLLASQSIHQYEDQVPLQLMDFAHRYTQGVLKDALVYNDYA----LGVEDIRLAIAARTQYQFKPTAPKELMLQLAAERNKKALPQVMGTWGVRLPPEKYCLTAKEW-----------------------------------------------------------------------------------------------------------------------------------------

1vt4I

0.06

2.52

1.08

MapAlign

--DVQDMPKSILSKEEIDHIIMSKDAVSGTLRLFWTLAELRRLLKSTLQQLKFYKPYICDNDPKYE-RLVNAILDFLPLRIALMAEDEAIFEEAHKQVQGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

6f3tF

0.97

0.42

11.89

1.19

SPARKS-K

-----KTAPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSHAKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRY------------------------------------------------------------------------------------------------------------------------------------------------

6f3tF

0.99

0.44

12.20

1.22

CNFpred

----KTAMPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSHAKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRY------------------------------------------------------------------------------------------------------------------------------------------------

6f3tF

0.97

0.42

11.89

1.20

MUSTER

-----KTAPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSHAKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRY------------------------------------------------------------------------------------------------------------------------------------------------

6t9iF

0.37

0.16

4.61

5.12

HHsearch

------------PRDVRLLHLLLASQSIHQYEDQVPLQLMDFAHRYTQGVLKDALVYNDYAL----GVEDIRLAIAARTQYQFKPTAPKELMLQLAAERNKKALPQVMGTWGVRLPPEKYCLTAKEW-----------------------------------------------------------------------------------------------------------------------------------------

1lfwA

0.05

2.42

0.48

CEthreader

--MDLNFKELAEAKKDAILKDLEELIAIDSSEDLENATEEYPVGKGPVDAMTKFLSFAKRDGFDTENFANYAGRVIGHMDVVPAGEGWTRDPFKYGRGSADDKGPSLTAYIVFSPDAEYPIINGEQLEFSFKNDDTKGDYVLDKFKAGIATNVTPQVTLEAVKLAYESFLGSFEINDESADIVLIGQGAHASAKKLGIFHHDDLMGDLASSPSMFDYEHAGKASLLNNVRYPQGTDPDTMIKQVLDKFSGILDVTYNGFEEPHY

(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	0.448

(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	3cf4A	0.43	5.40	0.050	0.659	model1_3cf4A.pdb.gz
2	4bl8A	0.43	5.91	0.044	0.731	model1_4bl8A.pdb.gz
3	4mhcA	0.43	5.62	0.056	0.678	model1_4mhcA.pdb.gz
4	6bcuW	0.43	6.31	0.050	0.731	model1_6bcuW.pdb.gz
5	4ff1A	0.42	5.83	0.045	0.674	model1_4ff1A.pdb.gz
6	5mqmA	0.42	6.37	0.022	0.750	model1_5mqmA.pdb.gz
7	2vzvA	0.42	5.78	0.035	0.678	model1_2vzvA.pdb.gz
8	6u5oL	0.42	5.69	0.046	0.678	model1_6u5oL.pdb.gz
9	6vr4A	0.42	6.52	0.029	0.758	model1_6vr4A.pdb.gz
10	5haxA	0.41	5.63	0.058	0.659	model1_5haxA.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:0003712	0.64	transcription cofactor activity
GO:1901363	0.62	heterocyclic compound binding
GO:0097159	0.62	organic cyclic compound binding
GO:0003824	0.58	catalytic activity
GO:0003676	0.58	nucleic acid binding
GO:0016740	0.54	transferase activity
GO:0003677	0.54	DNA binding
GO:0008134	0.53	transcription factor binding
GO:0016407	0.52	acetyltransferase activity
GO:0004402	0.51	histone acetyltransferase 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	0.87	cellular process
GO:0065007	0.84	biological regulation
GO:0050789	0.84	regulation of biological process
GO:0050794	0.83	regulation of cellular process
GO:0019222	0.82	regulation of metabolic process
GO:0048518	0.81	positive regulation of biological process
GO:0031326	0.81	regulation of cellular biosynthetic process
GO:0019219	0.81	regulation of nucleobase-containing compound metabolic process
GO:0010556	0.81	regulation of macromolecule biosynthetic process
GO:0048522	0.80	positive regulation of cellular process
GO:0006355	0.80	regulation of transcription, DNA-templated
GO:0006357	0.79	regulation of transcription from RNA polymerase II promoter
GO:0008152	0.73	metabolic process
GO:0071704	0.72	organic substance metabolic process
GO:0044238	0.72	primary metabolic process
GO:0044237	0.72	cellular metabolic process
GO:0044260	0.71	cellular macromolecule metabolic process
GO:0050896	0.61	response to stimulus
GO:0042221	0.60	response to chemical
GO:0048519	0.59	negative regulation of biological process
GO:0010033	0.59	response to organic substance
GO:0065008	0.58	regulation of biological quality
GO:0031324	0.58	negative regulation of cellular metabolic process
GO:0010605	0.58	negative regulation of macromolecule metabolic process
GO:1901360	0.57	organic cyclic compound metabolic process
GO:0046483	0.57	heterocycle metabolic process
GO:0034641	0.57	cellular nitrogen compound metabolic process
GO:0031325	0.57	positive regulation of cellular metabolic process
GO:0010604	0.57	positive regulation of macromolecule metabolic process
GO:0006725	0.57	cellular aromatic compound metabolic process
GO:0090304	0.56	nucleic acid metabolic process
GO:0050821	0.56	protein stabilization
GO:0045893	0.56	positive regulation of transcription, DNA-templated
GO:0043066	0.56	negative regulation of apoptotic process
GO:0030307	0.56	positive regulation of cell growth
GO:0045944	0.55	positive regulation of transcription from RNA polymerase II promoter
GO:0044271	0.55	cellular nitrogen compound biosynthetic process
GO:0016070	0.55	RNA metabolic process
GO:0009059	0.55	macromolecule biosynthetic process
GO:0032774	0.54	RNA biosynthetic process
GO:0016043	0.50	cellular component organization

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:0044424	1.00	intracellular part
GO:0044428	0.99	nuclear part
GO:0032991	0.99	macromolecular complex
GO:1990234	0.98	transferase complex
GO:0044451	0.98	nucleoplasm part
GO:0070461	0.70	SAGA-type complex
GO:0005667	0.68	transcription factor complex
GO:0090575	0.66	RNA polymerase II transcription factor complex
GO:0005669	0.65	transcription factor TFIID complex
GO:0035097	0.62	histone methyltransferase complex
GO:0071339	0.61	MLL1 complex
GO:0033276	0.53	transcription factor TFTC complex

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	3cf4A	0.432	5.40	0.050	0.659	1.2.99.2	NA
2	0.060	2gjpA	0.384	6.26	0.044	0.678	3.2.1.98	29
3	0.060	1bsiA	0.389	6.37	0.052	0.693	3.2.1.1	NA
4	0.060	2fhcA	0.396	6.47	0.036	0.720	3.2.1.41	111
5	0.060	1r9jB	0.391	6.15	0.060	0.651	2.2.1.1	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	0.01	2vzsA	0.418	5.84	0.040	0.693	0.12	GCS	complex1.pdb.gz	21,39,215
2	0.01	1itwA	0.405	6.23	0.027	0.701	0.15	ICT	complex2.pdb.gz	82,93,214,215
3	0.01	2vzvA	0.418	5.78	0.035	0.678	0.14	GCS	complex3.pdb.gz	22,23,38,215
4	0.01	3faxA	0.402	6.49	0.066	0.712	0.27	UUU	complex4.pdb.gz	25,29,36,113,114

	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.