D-I-TASSER P36956-D3

D-I-TASSER results for P36956-D3

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

Input Sequence in FASTA format

>P36956 (103 residues)
AQSGSVPPAMQWLCHPVGHRFFVDGDWSVLSTPWESLYSLAGNPVDPLAQVTQLFREHLL
ERALNCVTQPNPSPGSADGDKEFSDALGYLQLLNSCSDAAGAP

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| AQSGSVPPAMQWLCHPVGHRFFVDGDWSVLSTPWESLYSLAGNPVDPLAQVTQLFREHLLERALNCVTQPNPSPGSADGDKEFSDALGYLQLLNSCSDAAGAP
Prediction	CCCCCCCCCHCHCSCCCCCSSSSCCCSSSCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHCCC
Confidence	9988899111102243545033237622415776543123689999899999999999999999998358888888888751322999999999988630599
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| AQSGSVPPAMQWLCHPVGHRFFVDGDWSVLSTPWESLYSLAGNPVDPLAQVTQLFREHLLERALNCVTQPNPSPGSADGDKEFSDALGYLQLLNSCSDAAGAP
Prediction	8764623530321024413410244514146656432223453413012302530253014300410142355564576654244025124313513645668
	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

                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCHCHCSCCCCCSSSSCCCSSSCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHCCC
AQSGSVPPAMQWLCHPVGHRFFVDGDWSVLSTPWESLYSLAGNPVDPLAQVTQLFREHLLERALNCVTQPNPSPGSADGDKEFSDALGYLQLLNSCSDAAGAP

5n77A

0.06

0.05

2.16

1.00

DEthreader

TRPELHSFFFSTVRRELPFRLYRMRA-Q--------------E-LLDLFETKIEQLADEIENIYSDLEQRVIGQEYDEALSTLAELEDIGWKVRLCLMDTQLN

3zey2

0.11

0.10

3.53

0.56

CEthreader

HTLEIIHLLTDQNPIQVVIDAVSKGAPREDSTRVGAGGVVRRQAVDVPMRRVNEAIYLMCKGAREAAFRNL---------KTLPECLADEIVNASKGSSNSYA

1v4jA

0.02

1.52

0.52

EigenThreader

GKETINGDKAAVAAGDLVLVSAFHTVEEIGNKSGALFGLALQLPALLELYNLGVTIGTIYQMFDDIMDFAGMFLDLKNGVASEETLKVLVKNVIIENSWLRDF

6s8tA2

0.09

3.28

0.46

FFAS-3D

-----IPQRLRWM-VEWAEWFLMKQCSQCMSKGGDC--RKGDVNCTSCEQACEEYKKKIYEELYLQAKIAFAGTSFGGGDRDYQQMVHFFKELQKVTGDTTLG

5tscA1

0.10

0.08

2.88

0.68

SPARKS-K

-----APQKYQKIFNPKNKIYLLEDQLVYLDIFGKVIDLGQT--------------SDTCHRLFNAITTLYDEYIDPEESAEEAAMFEMGEIVKAKMKNI---

1v4aA

0.14

0.06

2.00

0.50

CNFpred

----------------------------------------------LMRELRLFRRRIMVRIAWAQTLAL----------VTEESILQQLSYLAETLIVA---

1w07B

0.07

0.06

2.45

1.00

DEthreader

----------TA-ADVCTGDNVVLQQVFLMKVMALEARARMAVTCDLVEAAIAHCQLIVVSKFIAKLEQDI--GGKGVKKQLNNLCYIYALYLLHKHLGDFLS

5jtaA

0.09

3.31

0.63

MapAlign

----LLPYASKHVTLDEFKQLYNDGKILHDRGVRESGHDFEGVCAYLAIDLNSLLYKYEIDIADFIKEDDKYEDPLDHSITTSAMWKEMAKIRQEKITKYMW-

1wp9A

0.14

4.66

0.52

MUSTER

ASPGSTPEKIMEVINNLGIEHIEYRSEDVRPYVKGIRFEWVRVDLPEIYKEVRKLLREMLRDALKPLAE-TGLLESSSPDIPKKEVLRAGQIINEEMAKGNHD

1vt4I3

0.11

0.10

3.50

0.73

HHsearch

VDHYNIPKTFDDLIPPYLDQYFYSHIHHLKNIEHPERMTLFRMVF--------LDFRFLEQK----IRHDSTAWNADNDPKYERLVNAILDFLPKNLICSKYT

(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	0.6382

(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	1w07B	0.61	3.26	0.060	0.854	model1_1w07B.pdb.gz
2	2w6dA	0.60	3.82	0.068	0.864	model1_2w6dA.pdb.gz
3	5k3jA2	0.60	3.26	0.050	0.854	model1_5k3jA2.pdb.gz
4	4egwA	0.60	2.91	0.050	0.816	model1_4egwA.pdb.gz
5	1is2A2	0.59	3.40	0.061	0.854	model1_1is2A2.pdb.gz
6	4ev6A	0.58	3.30	0.031	0.825	model1_4ev6A.pdb.gz
7	3nvoA	0.53	3.79	0.042	0.835	model1_3nvoA.pdb.gz
8	1udyA	0.49	2.59	0.019	0.660	model1_1udyA.pdb.gz
9	1ivhA	0.48	4.21	0.067	0.786	model1_1ivhA.pdb.gz
10	1sirA	0.48	3.94	0.065	0.748	model1_1sirA.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:0003677	1.00	DNA binding
GO:0003700	0.65	transcription factor activity, sequence-specific DNA binding
GO:0044212	0.64	transcription regulatory region DNA binding
GO:0043565	0.54	sequence-specific DNA 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:0071704	0.96	organic substance metabolic process
GO:0044238	0.95	primary metabolic process
GO:1901576	0.89	organic substance biosynthetic process
GO:0065007	0.85	biological regulation
GO:0044699	0.85	single-organism process
GO:0050789	0.84	regulation of biological process
GO:0050794	0.83	regulation of cellular process
GO:0009987	0.82	cellular process
GO:0080090	0.80	regulation of primary metabolic process
GO:0050896	0.80	response to stimulus
GO:0048518	0.80	positive regulation of biological process
GO:0031323	0.80	regulation of cellular metabolic process
GO:0031325	0.79	positive regulation of cellular metabolic process
GO:0009889	0.79	regulation of biosynthetic process
GO:0031326	0.78	regulation of cellular biosynthetic process
GO:0044710	0.77	single-organism metabolic process
GO:0031328	0.77	positive regulation of cellular biosynthetic process
GO:0006629	0.73	lipid metabolic process
GO:0060255	0.70	regulation of macromolecule metabolic process
GO:0006355	0.68	regulation of transcription, DNA-templated
GO:0044711	0.66	single-organism biosynthetic process
GO:0008610	0.65	lipid biosynthetic process
GO:0046890	0.59	regulation of lipid biosynthetic process
GO:0045834	0.59	positive regulation of lipid metabolic process
GO:0044763	0.58	single-organism cellular process
GO:0010867	0.58	positive regulation of triglyceride biosynthetic process
GO:0010604	0.58	positive regulation of macromolecule metabolic process
GO:0045893	0.56	positive regulation of transcription, DNA-templated
GO:0006357	0.55	regulation of transcription from RNA polymerase II promoter
GO:0045944	0.54	positive regulation of transcription from RNA polymerase II promoter
GO:1901360	0.51	organic cyclic compound metabolic 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:0044424	1.00	intracellular part
GO:0043226	0.91	organelle
GO:0043231	0.90	intracellular membrane-bounded organelle
GO:0005634	0.89	nucleus
GO:0005737	0.81	cytoplasm
GO:0044444	0.64	cytoplasmic part
GO:0044446	0.58	intracellular organelle part
GO:0016020	0.52	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	0.066	1cxzB	0.500	2.71	0.081	0.650	2.7.11.13	41
2	0.060	1fftA	0.543	3.72	0.061	0.883	1.10.3.-	NA
3	0.060	1bdgA	0.574	4.02	0.040	0.883	2.7.1.1	NA
4	0.060	1qleA	0.506	3.51	0.053	0.738	1.9.3.1	19
5	0.060	3a68R	0.530	2.94	0.022	0.728	1.16.3.1	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	2w6dB	0.617	3.73	0.068	0.864	0.20	CPL	complex1.pdb.gz	18,22,29,55
2	0.01	1w07A	0.608	3.22	0.050	0.854	0.30	FAD	complex2.pdb.gz	19,21,50
3	0.01	1is2B	0.592	3.28	0.061	0.845	0.24	FAD	complex3.pdb.gz	11,12,19,21,22,25,51
4	0.01	3dqbA	0.580	3.29	0.049	0.816	0.37	UUU	complex4.pdb.gz	21,29,51,52
5	0.01	3pqrA	0.579	3.35	0.049	0.816	0.19	RET	complex5.pdb.gz	20,21,24
6	0.01	2oyqA	0.530	3.87	0.071	0.825	0.26	N5P	complex6.pdb.gz	10,22,25
7	0.01	2oyqA	0.530	3.87	0.071	0.825	0.24	N5P	complex7.pdb.gz	21,27,49
8	0.01	3cq8A	0.564	3.62	0.070	0.845	0.13	TTP	complex8.pdb.gz	19,22,26
9	0.01	2oyqD	0.520	3.27	0.041	0.777	0.33	QNA	complex9.pdb.gz	21,26,27,28
10	0.01	2bbhA	0.527	3.79	0.063	0.796	0.23	DMU	complex10.pdb.gz	19,22,48

	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.