D-I-TASSER Q8WU76-D2

D-I-TASSER results for Q8WU76-D2

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

Input Sequence in FASTA format

>Q8WU76 (262 residues)
LLAPVAPHFALTPAFASLFPLLPQDVHLLNSARPDKRKLGSLGDVDSTTLTPELLLQIRC
LVSGLSSLCEHLGVREECFAVGSLSQVIAADLANYAPAKNRKKTAAGRASVVFVDRTLDL
TGAVGHHGDNLVEKFKSVYVPGNHTHQASYKPLLKQVVEEIFHPERPDSVDIEHMSSGLT
DLLKTGFSMFMKVSRPHPSDYPLLILFVVGGVTVSEVKMVKDLVASLKPGTQVIVLSTRL
LKPLNIPELLFATDRLHPDLGF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| LLAPVAPHFALTPAFASLFPLLPQDVHLLNSARPDKRKLGSLGDVDSTTLTPELLLQIRCLVSGLSSLCEHLGVREECFAVGSLSQVIAADLANYAPAKNRKKTAAGRASVVFVDRTLDLTGAVGHHGDNLVEKFKSVYVPGNHTHQASYKPLLKQVVEEIFHPERPDSVDIEHMSSGLTDLLKTGFSMFMKVSRPHPSDYPLLILFVVGGVTVSEVKMVKDLVASLKPGTQVIVLSTRLLKPLNIPELLFATDRLHPDLGF
Prediction	CCCCCCCCSSSCCCCHHHCCCCHHHHHHHHHCCCCCCCCCCCCCCCHHHCCHHHHHHHHHHHHHHHHHHHHHCCCCHHHSCCHHHHHHHHHHHHCHHHHHHHHHCCCCCCHHHHHHHHHHHHHHCCCCCHHHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCCCCSSSSSSSCCCCHHHHHHHHHHHHHCCCCSSSSSCCCCCCCHHHHHHHHHHCCCCCCCCCC
Confidence	9666789835647732221233667765421266556677766676333984789999999999999999828851221000389999999853178888864024642032588888764553034401678888761577766543346359999999854245776655456666214442122212466788877898799999689789999999999984199908998037656888999999961677765689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| LLAPVAPHFALTPAFASLFPLLPQDVHLLNSARPDKRKLGSLGDVDSTTLTPELLLQIRCLVSGLSSLCEHLGVREECFAVGSLSQVIAADLANYAPAKNRKKTAAGRASVVFVDRTLDLTGAVGHHGDNLVEKFKSVYVPGNHTHQASYKPLLKQVVEEIFHPERPDSVDIEHMSSGLTDLLKTGFSMFMKVSRPHPSDYPLLILFVVGGVTVSEVKMVKDLVASLKPGTQVIVLSTRLLKPLNIPELLFATDRLHPDLGF
Prediction	4000204300000324201410353154255444644536425514354025513230430021023005426143302111410530053045145345445445552213012301412230344454225303422455443544433120240044004564463541543373344323322331354445424533000000010021510320241056444512000001100304400530263342365257
	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                 160                 180                 200                 220                 240                 260

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

SS
Seq

CCCCCCCCSSSCCCCHHHCCCCHHHHHHHHHCCCCCCCCCCCCCCCHHHCCHHHHHHHHHHHHHHHHHHHHHCCCCHHHSCCHHHHHHHHHHHHCHHHHHHHHHCCCCCCHHHHHHHHHHHHHHCCCCCHHHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCCCCSSSSSSSCCCCHHHHHHHHHHHHHCCCCSSSSSCCCCCCCHHHHHHHHHHCCCCCCCCCC
LLAPVAPHFALTPAFASLFPLLPQDVHLLNSARPDKRKLGSLGDVDSTTLTPELLLQIRCLVSGLSSLCEHLGVREECFAVGSLSQVIAADLANYAPAKNRKKTAAGRASVVFVDRTLDLTGAVGHHGDNLVEKFKSVYVPGNHTHQASYKPLLKQVVEEIFHPERPDSVDIEHMSSGLTDLLKTGFSMFMKVSRPHPSDYPLLILFVVGGVTVSEVKMVKDLVASLKPGTQVIVLSTRLLKPLNIPELLFATDRLHPDLGF

4ccaA2

0.17

0.14

4.65

1.24

MapAlign

AFLPYEAQVFSLDAP-HSTYN-----------------------LYCPFRAEERTRQLEVLAQQIATLCATLQEYPIRYRKGEDTAQLAHAVLAKNAFKADGEGPEKRSQLLIMDRQDLAMGSDAEGEKILYILLLEPRRMEPTYQLSRWTPVIKDVMEDAVEDRL------------------DRNLWPFVSDPAPTRAGPRLIVYVMGGVAMSEMRAAYEVTRATEGKWEVLIGSSHILTPTRFLDDLKALDKKLEDIAL

3c98A2

0.17

0.12

4.02

1.05

CEthreader

AFLPYESQVYSLDSADSFQSFYS------------------------PHKAQMKNPILERLAEQIATLCATLKEYPAVRYRGKDNALLAQLIQDKDDPTMGEGPDKARSQLLILDRGFDPSSPV-------------------------LTPIIKDIMEDTIE-DKLDTKHYPYIST--------------------RRSGPRLIIFILGGVSLNEMRCAYEVTQAN-GKWEVLIGSTHILTPQKLLDTLKKLNKTDEEI--

3c98A2

0.18

0.13

4.11

2.68

HHsearch

AFLPYESQVYSLDSFQSFYSPHKA---------------------------QMKNPILERLAEQIATLCATLKEYPAVRYRYKDNALLAQLIQDLDAYKAGEGPDKARSQLLILDRGFDPSSPVL-------------------------TPIIKDIMEDTIED-KLDTKHYPYISTR--------------------RSGPRLIIFILGGVSLNEMRCAYEVTQAN-GKWEVLIGSTHILTPQKLLDTLKKLNKTDEEI--

3c98A2

0.19

0.13

4.32

1.15

FFAS-3D

-FLPYESQVYSL--------DSADSFQSFYS----------------PHKAQMKNPILERLAEQIATLCATLKERGEYKDNALLAQLIQDKLDAYKADDPTEGPDKARSQLLILDRGFDPSSPVLT-------------------------PIIKDIMEDTIEDKLDTKHY---------------------PYISTRRSGPRLIIFILGGVSLNEMRCAYEVTQANG-KWEVLIGSTHILTPQKLLDTLKKLNKTDEEI--

4ccaA

0.15

0.11

3.74

0.83

DEthreader

PIFLPEAQVFSLAPSTYNLYCP-FRA------------------------E-ERTRQLEVLAQQIATLCATLQEYPAIRYRPEDTAQLAHAVLAKNAFKATPSLGEKTSQLLIMDRAADPPL-Y--IRVLLLYILLEPRERMEPTQLSRWTPVIKDVMEDAVE-----DR-LDRNL----W-PFVS--DP-A--P-T-RAGPRLIVYVMGGVAMSEMRAAYEVTRATEGKWEVLIGSSHILT--R-----------------

3c98A2

0.18

0.13

4.12

0.95

SPARKS-K

AFLPYESQVYSL--------DSADSFQSFYPHKAQMKN-----------------PILERLAEQIATLCATLKEYPAVKDNALLAQLIQDKLDAYKADDPGEGPDKARSQLLILDRGFD-------------------------PSSPVLTPIIKDIMEDTIEDKL-DTKHYPYISTR--------------------RSGPRLIIFILGGVSLNEMRCAYEVTQANG-KWEVLIGSTHILTPQKLLDTLKKLNKTDEEI--

3c98A

0.16

0.13

4.29

1.11

MapAlign

AFLPYESQVYSLDSA-DSFQS-----------------------FYSPHKAQMKNPILERLAEQIATLCATLKEYPAVRYNALLAQLIQDKLDAYKADDPTMGEGPDKSQLLILDRQDLAMGTDAEGEKILYIFLKNGITMAHLGVPIVTTPIIKDIMEDTIEDKL---------------------DTKHYPYISTRRSGPRLIIFILGGVSLNEMRCAYEVTQAN-GKWEVLIGSTHILTPQKLLDTLKKL---------

1mqsA3

0.14

0.11

3.67

0.95

CEthreader

-FIVTEPELFSLEISNAYLTLNDPKTT-----------------------EEEITGLCANIADGLFNTVLTINSIPIIRAAKGPAEIIAEKLGTKLRDFVINTNSE-RGVLIILDRNIDFA-------------------------SEKKTIPITNVVDAIDPLNSSQKN---LETTDSYLYIDPKITRGSHTRKPKRQSYNKSLVFVVGGGNYLEYQNLQEWAHSQLHNPKKVYGSTAITTPAEFLNEISRLGASNSS---

3c98A2

0.19

0.14

4.42

0.80

MUSTER

FLP-YESQVYSL---------SADSFQSFYSPHKAQM----------------KNPILERLAEQIATLCATLKERGEYKDNALLAQLIQDKLDAYKADDPTMGEGPDKSQLLILDRGFDPSSPVLT-------------------------PIIKDIMEDTIEDKL-DTKHYPYIST--------------------RRSGPRLIIFILGGVSLNEMRCAYEVTQANG-KWEVLIGSTHILTPQKLLDTLKKLNKTDEEI--

2xheA

0.14

0.12

4.19

2.39

HHsearch

LKSPLDDDIWLHLHISEVFRKVKSSFDEFCVSARRLQGEGGAGALKLKDLPQHREQKYSLHLDMSNAINMAFS-S-TIDSCTKAEQNIVTEEEQDGEVADRRVSTEDKLRCLMLNNLLDNANIATPS-RSAIYNLEMLKRIERPYVLSRWTPIVKDLMEYIATGQLDSYPAVRDGPSVV---------------QPKESAKPKLFVFINGTVSYNEIRCAYEVSQS--SGYEVYIGAHNIATPAEFVELVSLLDK-------

(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	0.6782

(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	4ccaA2	0.74	2.76	0.177	0.828	model1_4ccaA2.pdb.gz
2	3c98A	0.74	2.44	0.159	0.813	model1_3c98A.pdb.gz
3	1epuA2	0.72	2.33	0.172	0.794	model1_1epuA2.pdb.gz
4	2pjxA	0.72	2.66	0.147	0.805	model1_2pjxA.pdb.gz
5	2xheA3	0.71	2.73	0.170	0.798	model1_2xheA3.pdb.gz
6	1mqsA	0.70	3.71	0.142	0.851	model1_1mqsA.pdb.gz
7	4jc8A2	0.62	3.63	0.119	0.767	model1_4jc8A2.pdb.gz
8	1v9sB	0.41	3.78	0.092	0.530	model1_1v9sB.pdb.gz
9	1y9jA	0.35	3.64	0.068	0.439	model1_1y9jA.pdb.gz
10	3ty1A	0.31	6.11	0.042	0.534	model1_3ty1A.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:0000149	0.80	SNARE binding
GO:0019905	0.71	syntaxin 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	0.89	cellular process
GO:0044699	0.84	single-organism process
GO:0044763	0.81	single-organism cellular process
GO:0051179	0.77	localization
GO:0006810	0.76	transport
GO:0065007	0.68	biological regulation
GO:1902578	0.65	single-organism localization
GO:0050794	0.64	regulation of cellular process
GO:0032879	0.64	regulation of localization
GO:0051049	0.62	regulation of transport
GO:0065008	0.61	regulation of biological quality
GO:1903530	0.59	regulation of secretion by cell
GO:0051641	0.57	cellular localization
GO:0048518	0.57	positive regulation of biological process
GO:0016043	0.57	cellular component organization
GO:0060341	0.56	regulation of cellular localization
GO:0022406	0.56	membrane docking
GO:0099531	0.55	presynaptic process involved in chemical synaptic transmission
GO:0001505	0.55	regulation of neurotransmitter levels
GO:0060627	0.54	regulation of vesicle-mediated transport
GO:0016192	0.54	vesicle-mediated transport
GO:0006904	0.54	vesicle docking involved in exocytosis
GO:0061024	0.53	membrane organization
GO:0051050	0.53	positive regulation of transport
GO:0048522	0.53	positive regulation of cellular process
GO:0023051	0.53	regulation of signaling
GO:0010646	0.53	regulation of cell communication
GO:1903305	0.51	regulation of regulated secretory pathway
GO:0050804	0.51	modulation of synaptic transmission
GO:0044802	0.51	single-organism membrane organization
GO:0008104	0.51	protein localization
GO:1903532	0.50	positive regulation of secretion by cell
GO:0046928	0.50	regulation of neurotransmitter secretion

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:0044464	1.00	cell part
GO:0016020	1.00	membrane
GO:0044424	0.89	intracellular part
GO:0044444	0.88	cytoplasmic part
GO:0043231	0.82	intracellular membrane-bounded organelle
GO:0044425	0.80	membrane part
GO:0016023	0.75	cytoplasmic, membrane-bounded vesicle
GO:0005886	0.71	plasma membrane
GO:0043234	0.69	protein complex
GO:0005829	0.65	cytosol
GO:0099503	0.53	secretory vesicle
GO:0044446	0.52	intracellular organelle part
GO:0030141	0.52	secretory granule
GO:0005737	0.52	cytoplasm

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	1h2aL	0.461	5.62	0.062	0.737	1.12.2.1	NA
2	0.060	3istA	0.440	4.67	0.056	0.626	5.1.1.3	NA
3	0.060	3dmpD	0.455	3.95	0.103	0.592	2.4.2.9	NA
4	0.060	2e55D	0.439	3.77	0.088	0.557	2.4.2.9	NA
5	0.060	2ifyA	0.411	5.76	0.052	0.660	5.4.2.1	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	3ayxA	0.460	5.59	0.043	0.741	0.25	UUU	complex1.pdb.gz	210,211,239
2	0.01	1jlrB	0.450	4.25	0.094	0.595	0.15	GTP	complex2.pdb.gz	75,96,185
3	0.01	1qb8A	0.462	4.14	0.088	0.611	0.23	AMP	complex3.pdb.gz	124,212,213,214,218,219,220
4	0.01	1mzvA	0.467	4.05	0.070	0.603	0.31	AMP	complex4.pdb.gz	116,210,211,213,214,216
5	0.01	1qcd0	0.461	4.16	0.088	0.611	0.15	III	complex5.pdb.gz	52,56,59,86,90,157
6	0.01	3myrB	0.463	5.37	0.041	0.706	0.32	NFV	complex6.pdb.gz	120,212,239,242
7	0.01	3rgwL	0.461	5.63	0.027	0.737	0.28	NFU	complex7.pdb.gz	18,19,246,249

	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.