D-I-TASSER Q8WWG9-D2

D-I-TASSER results for Q8WWG9-D2

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

Input Sequence in FASTA format

>Q8WWG9 (154 residues)
SSSPLESRAAGGGSGNGNEYFYILVVMSFYGIFLIGIMLGYMKSKRREKKSSLLLLYKDE
ERLWGEAMKPLPVVSGLRSVQVPLMLNMLQESVAPALSCTLCSMEGDSVSSESSSPDVHL
TIQEEGADDELEETSETPLNESSEGSSENIHQNS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| SSSPLESRAAGGGSGNGNEYFYILVVMSFYGIFLIGIMLGYMKSKRREKKSSLLLLYKDEERLWGEAMKPLPVVSGLRSVQVPLMLNMLQESVAPALSCTLCSMEGDSVSSESSSPDVHLTIQEEGADDELEETSETPLNESSEGSSENIHQNS
Prediction	CCCCCCCCCCCCCCCCCCSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCSSSSHHHHHHHHHCCCCCCCCCHHHCCCCCCCHHHHHCCCCCHHHHHHHHCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9988777788888999844654136899999999999999988765430368703223457776423577742110110134322333211344404543210247743334589871489874178754344677864334567522334579
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| SSSPLESRAAGGGSGNGNEYFYILVVMSFYGIFLIGIMLGYMKSKRREKKSSLLLLYKDEERLWGEAMKPLPVVSGLRSVQVPLMLNMLQESVAPALSCTLCSMEGDSVSSESSSPDVHLTIQEEGADDELEETSETPLNESSEGSSENIHQNS
Prediction	8856474544566664322100002233333323312111213344454653212013446540464554243142243240323122346423321101102244541444343441313045535755257346444564464446514678
	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

CCCCCCCCCCCCCCCCCCSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCSSSSHHHHHHHHHCCCCCCCCCHHHCCCCCCCHHHHHCCCCCHHHHHHHHCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
SSSPLESRAAGGGSGNGNEYFYILVVMSFYGIFLIGIMLGYMKSKRREKKSSLLLLYKDEERLWGEAMKPLPVVSGLRSVQVPLMLNMLQESVAPALSCTLCSMEGDSVSSESSSPDVHLTIQEEGADDELEETSETPLNESSEGSSENIHQNS

4e1sA

0.05

2.23

0.46

CEthreader

QHYGTAEVNLQSGNNFDGSSLDFLLPFYDSEKMLAFGQVGARYIDSRFTANLGAGQRFFLPANMLGYNVFIDQDFSGDNTRLGIGGEYWRDYFKSSVNGYFRMSGWHESYNKKDYDERPANGFDIRFNGYLPSYPALGAKLIYEQYYGDNVALF

1vpxK

0.06

0.05

2.26

0.48

EigenThreader

SLDYEGMVREARELAQVVIKIPMT-----------PDGIKAVKTLSAEGIKTNVTLVF--------SPAQAILAAKAGATYVSPFVGRMDDLSNDGMRMLGEIVEIYNNYG---FETEIIAASIRHFAVLEKLFKHPMTDLGIERFMEDWKKYL

2m0qA

0.22

0.10

3.07

0.65

FFAS-3D

TAEQEALQAKVDAENFYYVILYLMVMIGMFSFIIVAILVSTVKSKRREHSNDPYHQYIVED--WQEKYKS------------------------------------------------------------------------------------

4guaA4

0.15

0.13

4.38

0.71

SPARKS-K

ELVWIHPDSCLKGRTKGKLYSYFF--------HQAAKDMAEIKVLPNDQESNEQLCAYILGETMEAIREKCPVDHNPSSSPPKTLPCLCMYAMTPERVHRLRSVKEVTVCSSTPLPNV----QKVQCTKVVLFNPHTPAFVPARKYI-------

4ikxA

0.10

0.04

1.44

0.55

CNFpred

------------------KGLFTLFFTEFWERFSYYGMRAIL---------VYYMYYEVSKGGLGL-----------DEHLALAIMSI------YGALVYMSGI--------------------------------------------------

6oiuA

0.05

0.04

1.82

0.83

DEthreader

QLMGQCGFSLFEDPFKL-A-SKVSIFSEPEDSSKLTWALESVLKSMKWDE-------------D-FNMGAMENKG--LNIFNAALL-----------LADPSTTTD-AEYQ---RILNVVGEYQWGNRVTCQLTIYTATDD-QF-TRLVPQIAA

4g1eA

0.07

0.06

2.73

0.79

MapAlign

ADGQGFCQGGFSIDFTKADRVLLGGPGSFWQGQSYLGYSVAVGDFNGDGIDDFVSGVPRAARTGMVYIYDGKNMSSLMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAI----

2k21A

0.26

0.18

5.42

0.67

MUSTER

GNMSGLARRSPRSGDGKLEALYVLMVLGFFGFFTLGIMLSYIRSKKLEHSNDPFNVYIESD-AWQEKDKAYVQARVLESYKSCYVV--------------------------ENHLAI------EQPNTHLPETKPSP----------------

2m0qA

0.20

0.12

3.75

4.32

HHsearch

EQEALQAKV--DAENFYYVILYLMVMIGMFSFIIVAILVSTVKSKRREHSNDPYHQYIVED--WQEKYKSQ----------IL-----NLEE---SKATIHEN--IGAA-GFKMSP--------------------------------------

3c8mA

0.07

2.89

0.43

CEthreader

DYSVLPSRIKKFRGIVSLTINYFIRELANKREFDDVLSEATKLGIVEKNYKDDLTGLDAARKSVILCNHLYGSSYRLSDVFYEGILQDRS------FGKNERLVTETGIVNGKPSAESRIKSLDSNDYLLTLGKGSLGYQLQTDTNGTLNVSDL

(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	0.5191

(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	1xjjA	0.46	4.75	0.040	0.779	model1_1xjjA.pdb.gz
2	3itcA	0.46	5.35	0.029	0.825	model1_3itcA.pdb.gz
3	1l1lA3	0.46	4.87	0.032	0.766	model1_1l1lA3.pdb.gz
4	6dqwA	0.46	4.81	0.041	0.786	model1_6dqwA.pdb.gz
5	6dqxA	0.46	4.57	0.016	0.773	model1_6dqxA.pdb.gz
6	2cvtA	0.46	5.02	0.048	0.799	model1_2cvtA.pdb.gz
7	1wdlA	0.46	4.61	0.071	0.734	model1_1wdlA.pdb.gz
8	1umgA	0.46	5.01	0.065	0.779	model1_1umgA.pdb.gz
9	3fdgB	0.44	5.23	0.092	0.805	model1_3fdgB.pdb.gz
10	2i5gA	0.43	5.36	0.045	0.760	model1_2i5gA.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:0015075	0.82	ion transmembrane transporter activity
GO:0005216	0.81	ion channel activity
GO:0046873	0.80	metal ion transmembrane transporter activity
GO:0005261	0.80	cation channel activity
GO:0015077	0.79	monovalent inorganic cation transmembrane transporter activity
GO:0005267	0.77	potassium channel activity
GO:0044325	0.62	ion channel binding
GO:0022836	0.62	gated channel activity
GO:0005244	0.60	voltage-gated ion channel activity
GO:0022843	0.55	voltage-gated cation channel activity
GO:0005249	0.53	voltage-gated potassium channel 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:0050794	0.97	regulation of cellular process
GO:1901379	0.96	regulation of potassium ion transmembrane transport
GO:0044699	0.79	single-organism process
GO:0009987	0.76	cellular process
GO:0044763	0.73	single-organism cellular process
GO:0008152	0.71	metabolic process
GO:0071704	0.70	organic substance metabolic process
GO:0065008	0.70	regulation of biological quality
GO:0044238	0.70	primary metabolic process
GO:0043170	0.69	macromolecule metabolic process
GO:0019538	0.68	protein metabolic process
GO:0042391	0.64	regulation of membrane potential
GO:0060306	0.61	regulation of membrane repolarization
GO:2001257	0.58	regulation of cation channel activity
GO:0048523	0.57	negative regulation of cellular process
GO:1901380	0.56	negative regulation of potassium ion transmembrane transport
GO:1902259	0.52	regulation of delayed rectifier potassium channel activity
GO:1902260	0.51	negative regulation of delayed rectifier potassium channel 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 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:0044459	1.00	plasma membrane part
GO:0016020	0.80	membrane
GO:0043234	0.76	protein complex
GO:0098797	0.75	plasma membrane protein complex
GO:0034703	0.75	cation channel complex
GO:0008076	0.74	voltage-gated potassium channel complex
GO:0005886	0.56	plasma 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	0.060	1t3tA	0.435	5.10	0.072	0.766	6.3.5.3	NA
2	0.060	1bagA	0.446	5.14	0.056	0.792	3.2.1.1	NA
3	0.060	1peuA	0.444	4.93	0.051	0.773	1.17.4.1	NA
4	0.060	2vncB	0.400	5.48	0.067	0.779	3.2.1.-	NA
5	0.060	1y4iA	0.425	5.16	0.056	0.773	4.4.1.11	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	1xjfA	0.413	4.61	0.068	0.662	0.45	DTP	complex1.pdb.gz	7,21,25,26,31,32,37,38
2	0.01	2cvwA	0.430	5.22	0.051	0.779	0.47	TTP	complex2.pdb.gz	24,35,38,56,88
3	0.01	1xjkB	0.454	4.87	0.041	0.786	0.41	DGT	complex3.pdb.gz	6,7,25,30,36,41
4	0.01	2cvtA	0.457	5.02	0.048	0.799	0.43	ANP	complex4.pdb.gz	35,36,54,55
5	0.01	1zzdA	0.393	4.56	0.036	0.630	0.65	III	complex5.pdb.gz	11,12,36,37,40,41,44

	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.