D-I-TASSER Q53TQ3-D2

D-I-TASSER results for Q53TQ3-D2

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

Input Sequence in FASTA format

>Q53TQ3 (253 residues)
KPRKKTKPPALTKKHKKKRRRGPRRPQKPIPPAVPQGNLSMPASVSLPVEASHIRSPSTP
ELSADELPDDIANEITDIPHDLELNQEDFSDVLPRLPDDLQDFDFFEGKNGDLLPTTEEA
EELERALQAVTSLECLSTIGVLAQSDGVPVQELSDRGIGVFSTGTGASGIQSLSREVNTD
LGELLNGRIVHDNFSSLELDENLLRSATLSNPPTPLAGQIQGQFSAPANVGLTSATLISQ
SALGERAFPGQFH

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| KPRKKTKPPALTKKHKKKRRRGPRRPQKPIPPAVPQGNLSMPASVSLPVEASHIRSPSTPELSADELPDDIANEITDIPHDLELNQEDFSDVLPRLPDDLQDFDFFEGKNGDLLPTTEEAEELERALQAVTSLECLSTIGVLAQSDGVPVQELSDRGIGVFSTGTGASGIQSLSREVNTDLGELLNGRIVHDNFSSLELDENLLRSATLSNPPTPLAGQIQGQFSAPANVGLTSATLISQSALGERAFPGQFH
Prediction	CCCCCCCCHHHHCCHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCHHHHHHHHHCCCCCCCCHHHHHHHHHCCCCHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHCCCCHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9855689712201213323567889999999777777767875300134567789999777892125557776653066534422568999874088155422110267887478748999999999972453101210013677777666743234211247877665124565403445887504444445676787734467777568999887776666778866677866666875555544788889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| KPRKKTKPPALTKKHKKKRRRGPRRPQKPIPPAVPQGNLSMPASVSLPVEASHIRSPSTPELSADELPDDIANEITDIPHDLELNQEDFSDVLPRLPDDLQDFDFFEGKNGDLLPTTEEAEELERALQAVTSLECLSTIGVLAQSDGVPVQELSDRGIGVFSTGTGASGIQSLSREVNTDLGELLNGRIVHDNFSSLELDENLLRSATLSNPPTPLAGQIQGQFSAPANVGLTSATLISQSALGERAFPGQFH
Prediction	8556545244145544655654644354414443335435133301001432514443356143750354036405515552524553045015503551343312436535333346305402510542551540433441354652635425432322233434344354244424441342044413454144141465224335454244444544444343444342444432445414544254648
	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

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

SS
Seq

CCCCCCCCHHHHCCHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCHHHHHHHHHCCCCCCCCHHHHHHHHHCCCCHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHCCCCHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
KPRKKTKPPALTKKHKKKRRRGPRRPQKPIPPAVPQGNLSMPASVSLPVEASHIRSPSTPELSADELPDDIANEITDIPHDLELNQEDFSDVLPRLPDDLQDFDFFEGKNGDLLPTTEEAEELERALQAVTSLECLSTIGVLAQSDGVPVQELSDRGIGVFSTGTGASGIQSLSREVNTDLGELLNGRIVHDNFSSLELDENLLRSATLSNPPTPLAGQIQGQFSAPANVGLTSATLISQSALGERAFPGQFH

2dr5A

0.07

2.78

0.56

CEthreader

LLFPEEFSKEELRERGLEIGKAVLDSYEIRYAEHPYVHGVVKGVEVDVVPCYKLKEPKNIKSAVDRTPFHHKWLEGRIKG--------KENEVRLLKGFLKANGIYGAEYKVRGFSGYLCELLIVFYGSFLETVKNARRWTRRTVIDVAKGEVRKGEEFFVVDPVDEKRNVAANLSLDNLARFVHLCREFMEAPLGFFKPKHPLEIEPERLRKIVEERGTAVFAVKFRKPDIVDDNLYPQLERASRKIFEFLE

5jbdA

0.05

2.21

0.62

EigenThreader

IDADVLDQMGQLMNDMYHTKGNRANNRDNIGNLITNSIVNRQNDTTENEATNIPDIMGSAYKVEYANQAWQEFYADQENVPAQYAILLSNGDLY----------NETAQYMQEKSIY-----YDAITTLMRARKQFVSGGRYGKGVVDANSNGTDKLSRTSGGRAHANQPVISGDQDVTTN----ASDVVANKEKTFESNAALDSHFSLFQPEPTSVENHYNEGYSYNLGTTANPTKYGSGEELANTIAALHK

1vw4T

0.14

0.10

3.49

0.42

FFAS-3D

KPKQPVLPKDKIRPPQLTHHSNNLRITEPIPPTTSNLRCPFSNKKFIRSADDLPPSSHIRPWSIPELRHKSFNDLHSLWYNCLREQNVLARENHLL---------KNIVGSTHDEFSELSNSIRTTMWQIERELAYSASREFLQDESERKKFLDT------------LANDYFDDEVASMLTRFQLAIFGDINFDGIKFLANL--------------------------------------------------

5yfpA1

0.08

3.00

0.77

SPARKS-K

PYEDKVNDECHRIIPTLSLFLMEMSNFSNDIENVESQDNGLQVESANKKLLWNTLDELLKTVSLDE------ISLNQLLECPIREKPWMENQLNLLLKAFQAIGSDGNEVEYNLREIYEKVTKIFLNRIVEEMQKKFSNIRGQDISHDQMIRILTSPLILFCKEISQKSYQAIVENWNVSIQPVYMELWKISQLQGIDTNDEKMNELSLSQLLNEWDTFRKERKTNDINPVFKNSECLQTECIVYQNFVEVFF

3bzcA

0.18

0.06

2.07

0.46

CNFpred

---------------------------------------------------------------MDSINTRIAEELSALP-SGRVQPQQVAAAVALLD-EGSTVPFIARYRKEVTLDDTQLRMLEERLRYLRELERRGAILASIEEQGKLTPELARD-------------------------------------------------------------------------------------------------

1st6A

0.12

0.07

2.37

0.67

DEthreader

------------------------------------------------------RMPVFHTHVLQLTSWDEDAWASKDTEAMKRALALIDSKMNQAKGWLRDPNA-P-------PGDAGEQAIRQILDEAGKAGELCA-------------------------------G-KERREILGTCKTLGQMKQVSQGLDLLTAKENAAKLMCVARPVKAAVHLEGEEARKWSSKAK---TPW---------------

2dr5A

0.07

0.06

2.67

1.18

MapAlign

------VGSYARNTWLKGSLEIDVFLLFPEEFSKEELRERGLEIGKAVLDSYEIRYAEHPYVHGNIKSAVDRTPFHHKWLEGRIKENEVRLLKGF----LKANGIYGAEYKVRGFSGYLCELLIVFYFLETVKNARRWTRRTVIDVAKGEVRKGEEFFVVDPVDEKRNVAANLSLDNLARFVHLCREFMEAPSLGFFKPKHPLEIEPERLRKIVEERGTRKIFEFLERENFMPLRSAFKASEEFCYLLFECQI

5y6pE1

0.16

5.25

0.64

MUSTER

YITDKTKGHVNQYYVDKFRIASDWTKGTPKTQADAVLGRTFKGAVLVPTEIPQEFDPAIAPRDNTVDPDPRIAESEGEVYPWDINYFD-PQFLPSAYSDVNDPETVDSSFADFRSSMWESRRESLTAQDFGAVARVQRKNGLDEKYLMTLDGMLDARYARFQKIAEPAVLSPTGTPMTEIPGTPYLGSVGAMDFIAQEEESVAFWKSGPS--TTPVNYKRPSGAQTPNLPYNTAAPVAAINEAQE-AQKGQMQ

2pffA1

0.15

0.13

4.51

0.59

HHsearch

GVTFKDKYVLITGAGKGSAKVVTSRFSKQVTDYYQSIYAKAKGSTLIVVPFNQG--------SKQDVE-ALIEFIYD----TEKNGGLGWDL-----DAIIPFAAIPEQGIELEHIDSKSEFAHRIILRMMVKKQKSARGIETRPAQV---------IPMSPNH-GTFGGDGMYSESKLSL-ETLFNRWHSESWANQLTVCGAIIGTGLMSANNIIAEGIEKMGVRTFSQKEMAFNLLTPEVVELCQKSPVMA

2xkxA

0.09

3.35

0.54

CEthreader

DCLCIVTAKKYRYQDEDTPPLKHSPAHLPNQANSPPVIVNTDTLEAPGYVNGTEGEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEKGPKGLGFSIAGGVGNQHIPGDNSIYVTKIIEGGAAHKDGRLQAYLSDSYAPPDITTSYSQHLDNEISHSSYLGTDYPTAMTPTSPRRIVIHRGSTGLGFNIVGGEDGEGIFISFILA

(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	0.4145

(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	4r0mB	0.46	5.67	0.050	0.755	model1_4r0mB.pdb.gz
2	5mscA	0.45	5.77	0.065	0.751	model1_5mscA.pdb.gz
3	5u89A	0.45	5.92	0.060	0.763	model1_5u89A.pdb.gz
4	5mssA	0.45	5.83	0.079	0.743	model1_5mssA.pdb.gz
5	5ey8A	0.45	5.76	0.063	0.743	model1_5ey8A.pdb.gz
6	5ifiA	0.44	5.80	0.051	0.731	model1_5ifiA.pdb.gz
7	1ry2A	0.44	5.85	0.066	0.735	model1_1ry2A.pdb.gz
8	6ulwA	0.44	5.77	0.067	0.712	model1_6ulwA.pdb.gz
9	1ti4K1	0.44	5.80	0.048	0.727	model1_1ti4K1.pdb.gz
10	6s1yA	0.43	5.97	0.045	0.731	model1_6s1yA.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:0022891	0.88	substrate-specific transmembrane transporter activity
GO:0033040	0.87	sour taste receptor activity
GO:0005262	0.87	calcium channel activity
GO:1901363	0.68	heterocyclic compound binding
GO:0097159	0.68	organic cyclic compound binding
GO:0097367	0.55	carbohydrate derivative binding
GO:0000166	0.55	nucleotide binding
GO:0035639	0.54	purine ribonucleoside triphosphate binding
GO:0032559	0.54	adenyl ribonucleotide binding
GO:0032550	0.54	purine ribonucleoside 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	0.95	cellular process
GO:0032501	0.88	multicellular organismal process
GO:0006810	0.88	transport
GO:0071468	0.87	cellular response to acidic pH
GO:0050982	0.87	detection of mechanical stimulus
GO:0050915	0.87	sensory perception of sour taste
GO:0006812	0.87	cation transport
GO:0001581	0.87	detection of chemical stimulus involved in sensory perception of sour taste

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: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	0.060	3e7xA	0.414	5.99	0.061	0.715	6.1.1.13	104
2	0.060	2c6fA	0.424	6.07	0.045	0.715	3.4.15.1	NA
3	0.060	1ry2A	0.440	5.85	0.066	0.735	6.2.1.1	222
4	0.060	1h54B	0.404	6.28	0.061	0.708	2.4.1.8	NA
5	0.060	3b7wA	0.430	5.89	0.051	0.723	6.2.1.2	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	0.01	2p2bA	0.424	5.96	0.028	0.719	0.15	PRX	complex1.pdb.gz	107,108,109,110,114,115,116
	2	0.01	1n38A	0.398	5.96	0.045	0.676	0.33	CH1	complex2.pdb.gz	107,108,111,112,116

	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.