D-I-TASSER Q86XS5-D2

D-I-TASSER results for Q86XS5-D2

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

Input Sequence in FASTA format

>Q86XS5 (246 residues)
VQSHGLDCTDIKDTIGSVTKTPSGLYIIHPEGSSYPFEVMCDMDYRGGGRTVIQKRIDGI
IDFQRLWCDYLDGFGDLLGEFWLGLKKIFYIVNQKNTSFMLYVALESEDDTLAYASYDNF
WLEDETRFFKMHLGRYSGNAGDAFRGLKKEDNQNAMPFSTSDVDNDGCRPACLVNGQSVK
SCSHLHNKTGWWFNECGLANLNGIHHFSGKLLATGIQWGTWTKNNSPVKIKSVSMKIRRM
YNPYFK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| VQSHGLDCTDIKDTIGSVTKTPSGLYIIHPEGSSYPFEVMCDMDYRGGGRTVIQKRIDGIIDFQRLWCDYLDGFGDLLGEFWLGLKKIFYIVNQKNTSFMLYVALESEDDTLAYASYDNFWLEDETRFFKMHLGRYSGNAGDAFRGLKKEDNQNAMPFSTSDVDNDGCRPACLVNGQSVKSCSHLHNKTGWWFNECGLANLNGIHHFSGKLLATGIQWGTWTKNNSPVKIKSVSMKIRRMYNPYFK
Prediction	CCCCCCCHHHHHHHHCCCCCCCCSSSSSSCCCCCCCSSSSSSSSCCCCCSSSSSSSCCCSSSSCCCHHHHHHHCCCCCCCSSSSCHHHHHHHHCCCCCSSSSSSSCCCCCCSSSSSCCCCCCCCHHHHHSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCSSSSCCCCCCCCSSSSSSSSSSSSSCCCCCCC
Confidence	988899989999751014887884899980999993899998734999533567740413431245899986317999855642157888764268622799873169996899772433469845601012112368766677655455455898542316667768877544467876541114886533366555665785478998788826864457899416366799988767898889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| VQSHGLDCTDIKDTIGSVTKTPSGLYIIHPEGSSYPFEVMCDMDYRGGGRTVIQKRIDGIIDFQRLWCDYLDGFGDLLGEFWLGLKKIFYIVNQKNTSFMLYVALESEDDTLAYASYDNFWLEDETRFFKMHLGRYSGNAGDAFRGLKKEDNQNAMPFSTSDVDNDGCRPACLVNGQSVKSCSHLHNKTGWWFNECGLANLNGIHHFSGKLLATGIQWGTWTKNNSPVKIKSVSMKIRRMYNPYFK
Prediction	865444314202632573453410001030464541020101022643320101223333232333343024204334132022243122003343332202021223412210220330223433322223223332322223222323244432200020313242443023334443210322320000010002011203124464331200101104446230002203210322433628
	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

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

SS
Seq

CCCCCCCHHHHHHHHCCCCCCCCSSSSSSCCCCCCCSSSSSSSSCCCCCSSSSSSSCCCSSSSCCCHHHHHHHCCCCCCCSSSSCHHHHHHHHCCCCCSSSSSSSCCCCCCSSSSSCCCCCCCCHHHHHSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCSSSSCCCCCCCCSSSSSSSSSSSSSCCCCCCC
VQSHGLDCTDIKDTIGSVTKTPSGLYIIHPEGSSYPFEVMCDMDYRGGGRTVIQKRIDGIIDFQRLWCDYLDGFGDLLGEFWLGLKKIFYIVNQKNTSFMLYVALESEDDTLAYASYDNFWLEDETRFFKMHLGRYSGNAGDAFRGLKKEDNQNAMPFSTSDVDNDGCRPACLVNGQSVKSCSHLHNKTGWWFNECGLANLNGIHHFSGKLLATGIQWGTWTKNNSPVKIKSVSMKIRRMYNPYFK

1m1jE

0.35

0.32

9.59

1.33

DEthreader

-VVSGRECEDIYRKG--G--ETSEMYIIQPDPFTTPYRVYCDMETDNGGWTLIQNRQDGSVNFGRAWDEYKRGFGNIAGEYWLGNDKISQLTKI--GPTKVLIEMEDWNGDKVSALYGGFTIHNEGNKYQLSVSNYKGNAGNALMEGGRTMIHNGMYFSTYDRDNDGWLTT-----DPRKQCSK-EDGGGWWYNRCHAANPNGRYYWGTYSWDDGIVWMNWKG--SWYSMKKMSMKIKPYFP----

6y41A

0.38

0.33

9.77

4.67

SPARKS-K

-SGPWRDCLQALED----GHDTSSIYLVKPENTNRLMQVWCDQRHDPGGWTVIQRRLDGSVNFFRNWETYKQGFGNIDGEYWLGLENIYWLTNQGN--YKLLVTMEDWSGRKVFAEYASFRLEPESEYYKLRLGRYHGNAGDSFT------WHNGKQFTTLDRDHDVYT----------GNCA-HYQKGGWWYNACAHSNLNGVWYRGGSRYQDGVYWAEFRG--GSYSLKKVVMMIRPNPN----

1m1jE

0.35

0.33

9.70

1.58

MapAlign

--VSGRECEDIYRK----GGETSEMYIIQPDPFTTPYRVYCDMETDNGGWTLIQNRQDGSVNFGRAWDEYKRGFGNIAGEYWLGNDKISQLTKI--GPTKVLIEMEDWNGDKVSALYGGFTIHNEGNKYQLSVSNYKGNAGNALMGARTMTIHNGMYFSTYDRDNDGW-----LTTDPRKQCSKE-DGGGWWYNRCHAANPNGRYDMAKHGTDDGIVWMNWK--GSWYSMKKMSMKIKPYFP----

1m1jE

0.35

0.33

9.71

1.11

CEthreader

PVVSGRECEDIYRK----GGETSEMYIIQPDPFTTPYRVYCDMETDNGGWTLIQNRQDGSVNFGRAWDEYKRGFGNIPGEYWLGNDKISQLTKI--GPTKVLIEMEDWNGDKVSALYGGFTIHNEGNKYQLSVSNYKGNAGNALMEGASMTIHNGMYFSTYDRDNDGWLTTDPR-----KQCSKE-DGGGWWYNRCHAANPNGRYYWGGTYSDDGIVWMNW--KGSWYSMKKMSMKIKPYFP----

1z3uA

0.36

0.31

9.21

3.18

MUSTER

---SFRDCAEVFKS----GHTTNGIYTLTFPNSTEEIKAYCDMEAGGGGWTIIQRREDGSVDFQRTWKEYKVGFGNPSGEYWLGNEFVSQLTNQQR--YVLKIHLKDWEGNEAYSLYEHFYLSSEELNYRIHLKGLTGTAGKISSI-----SQPGNDFSTKDGDNDKCICKCS-----------QMLTGGWWFDACGPSNLNGMYYPQRQNKANGIKWAAWKGS--GYSLKATTMMIRPAD-----

1ei3C

0.36

0.33

9.93

3.26

HHsearch

QETTGRDCQDIANK----GARKSGLYFIKPQKAKQSFLVYCEIDTYGNGWTVLQRRLDGSEDFRRNWVQYKEGFGHLTTEFWLGNEKIHLITTQSTLPYALRIELEDWSGKKGTADYAVFKVGTEEDKYRLTYAYFIGERGDAFDGFNFGTYHNGMRFSTFDNDNDNFE----------GNCA-EQDGSGWWMNRCHAGHLNGPYYIGGVSYDNGIIWATWRDR--WYSMKKTTMKIIPFNRLSID

1z3uA

0.36

0.31

9.20

2.70

FFAS-3D

-----RDCAEVF----KSGHTTNGIYTLTFPNSTEEIKAYCDMEAGGGGWTIIQRREDGSVDFQRTWKEYKVGFGNPSGEYWLGNEFVSQLTNQQR--YVLKIHLKDWEGNEAYSLYEHFYLSSEELNYRIHLKGLTGTAGK-----ISSISQPGNDFSTKDGDNDKCICKCS-----------QMLTGGWWFDACGPSNLNGMYYPQRQNKANGIKWAAWKGSG--YSLKATTMMIRPAD-----

1lwuE

0.32

0.29

8.82

1.60

EigenThreader

PVVSGMHCEDIYRN----GGRTSEAYYIQPDLFSEPYKVFCDMESHGGGWTVVQNRVDGSSNFARDWNTYKAEFGNICNEYWLGTKTVHQLTKQH--TQQVLFDMSDWEGSSVYAQYASFRPENEAQGYRLWVEDYSGAGNALLEGATQLTIHNGMQFSTFDRDNDNWNP------GDPTKHCSREDAGGWWYNRCHAANPNGRYYWGGIYTDDGVVWMNWKG--SWYSMRQMAMKLRPK------

4m7fA

0.37

0.32

9.54

4.31

CNFpred

--SRPRDCLDVLLS----GQQDDGVYSVFPTHYPAGFQVYCDMRTDGGGWTVFQRREDGSVNFFRGWDAYRDGFGRLTGEHWLGLKRIHALTTQ--AAYELHVDLEDFENGTAYARYGSFGVGPEEDGYPLTVADYSGTAGDSLLK------HSGMRFTTKDRDSDHSENNCAAF-----------YRGAWWYRNCHTSNLNGQYLRGAHSYADGVEWSSWTG--WQYSLKFSEMKIRPVR-----

3ghgK

0.35

0.32

9.59

1.33

DEthreader

-VVSGKECEEIIR-K-GG--ETSEMYLIQPDSSVKPYRVYCDMNTENGGWTVIQNRQDGSVDFGRKWDPYKQGFGNVAGEYWLGNDKISQLTRM--GPTELLIEMEDWKGDKVKAHYGGFTVQNEANKYQISVNKYRGTAGNALMDGRTMTIHNGMFFSTYDRDNDGWLTS-----DPRKQCSK-EDGGGWWYNRCHAANPNGRYYWGQYTADDGVVWMNWKG--SWYSMRKMSMKIRPFF-----

(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	0.8247

(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	1m1jE	0.91	0.92	0.351	0.927	model1_1m1jE.pdb.gz
2	3ghgK	0.90	0.99	0.352	0.923	model1_3ghgK.pdb.gz
3	3ghgI	0.89	1.54	0.371	0.931	model1_3ghgI.pdb.gz
4	1ei3C	0.89	1.62	0.362	0.931	model1_1ei3C.pdb.gz
5	1lwuE	0.89	1.24	0.350	0.919	model1_1lwuE.pdb.gz
6	1n73C	0.88	1.17	0.375	0.911	model1_1n73C.pdb.gz
7	1jc9A	0.84	1.19	0.379	0.870	model1_1jc9A.pdb.gz
8	4m7fA	0.84	1.16	0.369	0.870	model1_4m7fA.pdb.gz
9	4epuA	0.84	1.10	0.382	0.862	model1_4epuA.pdb.gz
10	2j3uB	0.83	1.41	0.355	0.866	model1_2j3uB.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:0043167	0.86	ion binding
GO:0046872	0.85	metal ion binding
GO:0005102	0.81	receptor binding
GO:0097367	0.66	carbohydrate derivative binding
GO:0019901	0.63	protein kinase binding
GO:0030971	0.62	receptor tyrosine kinase binding
GO:0003824	0.56	catalytic activity
GO:0098772	0.55	molecular function regulator
GO:0016787	0.52	hydrolase activity
GO:0008233	0.51	peptidase 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:0065007	0.90	biological regulation
GO:0044699	0.89	single-organism process
GO:0050789	0.88	regulation of biological process
GO:0050794	0.85	regulation of cellular process
GO:0009987	0.84	cellular process
GO:0044763	0.79	single-organism cellular process
GO:0032502	0.79	developmental process
GO:0044767	0.76	single-organism developmental process
GO:0048856	0.75	anatomical structure development
GO:0050896	0.70	response to stimulus
GO:0007165	0.70	signal transduction
GO:0048518	0.69	positive regulation of biological process
GO:0008152	0.67	metabolic process
GO:0071704	0.66	organic substance metabolic process
GO:0006928	0.66	movement of cell or subcellular component
GO:0040011	0.65	locomotion
GO:0007166	0.65	cell surface receptor signaling pathway
GO:0002376	0.65	immune system process
GO:0048731	0.64	system development
GO:0016477	0.64	cell migration
GO:0044238	0.63	primary metabolic process
GO:0001568	0.63	blood vessel development
GO:0048519	0.62	negative regulation of biological process
GO:0007169	0.62	transmembrane receptor protein tyrosine kinase signaling pathway
GO:0072012	0.61	glomerulus vasculature development
GO:0051239	0.61	regulation of multicellular organismal process
GO:0048583	0.61	regulation of response to stimulus
GO:0048523	0.61	negative regulation of cellular process
GO:0048014	0.61	Tie signaling pathway
GO:0043170	0.61	macromolecule metabolic process
GO:0006950	0.61	response to stress
GO:0050900	0.60	leukocyte migration
GO:0016043	0.59	cellular component organization
GO:0051240	0.57	positive regulation of multicellular organismal process
GO:0048584	0.57	positive regulation of response to stimulus
GO:0048522	0.55	positive regulation of cellular process
GO:0019538	0.55	protein metabolic process
GO:0019222	0.54	regulation of metabolic process
GO:0072376	0.53	protein activation cascade
GO:0080090	0.52	regulation of primary metabolic process
GO:0051704	0.52	multi-organism process
GO:0022603	0.52	regulation of anatomical structure morphogenesis
GO:0008037	0.52	cell recognition
GO:0060255	0.51	regulation of macromolecule metabolic process
GO:0032501	0.51	multicellular organismal process
GO:0009605	0.51	response to external stimulus
GO:0006952	0.51	defense response
GO:2000026	0.50	regulation of multicellular organismal development
GO:0051241	0.50	negative regulation of multicellular organismal process
GO:0042221	0.50	response to chemical
GO:0031323	0.50	regulation of cellular metabolic process
GO:0006955	0.50	immune response

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:0044421	0.92	extracellular region part
GO:0005576	0.86	extracellular region
GO:0044464	0.84	cell part
GO:0043234	0.71	protein complex
GO:0043227	0.67	membrane-bounded organelle
GO:0016020	0.61	membrane
GO:0044424	0.60	intracellular part
GO:0005615	0.57	extracellular space
GO:0031982	0.53	vesicle
GO:0070062	0.52	extracellular exosome

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	1cygA	0.398	6.10	0.059	0.687	2.4.1.19	NA
2	0.060	9cgtA	0.372	5.80	0.032	0.626	2.4.1.19	NA
3	0.060	1c7jA	0.394	6.01	0.058	0.687	3.1.1.-	NA
4	0.060	1u1dA	0.391	5.86	0.037	0.646	2.4.2.3	NA
5	0.060	1gz3A	0.349	6.15	0.025	0.610	1.1.1.38	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	0.47	1ltjF	0.889	1.48	0.373	0.927	1.04	III	complex1.pdb.gz	168,187,195,196,197,213
2	0.32	1m1jB	0.909	0.97	0.349	0.931	0.96	III	complex2.pdb.gz	150,151,186,187,195,196,197,213,219
3	0.24	2j2pF	0.826	1.12	0.362	0.854	1.74	SC2	complex3.pdb.gz	58,60,76,78,79,80
4	0.23	2j1gF	0.829	1.38	0.350	0.862	1.38	SC2	complex4.pdb.gz	23,24,40,41,42,44,55,234
5	0.07	1fzc2	0.893	1.59	0.371	0.931	1.04	III	complex5.pdb.gz	27,36,38,68,69,72,73,74,75,76,77,78,81,82,83,87
6	0.07	1fzc1	0.900	1.00	0.352	0.923	1.06	III	complex6.pdb.gz	1,2,3,14,15,24,29,36,62,65,75,76
7	0.07	1fzc8	0.900	1.00	0.352	0.923	1.05	III	complex7.pdb.gz	58,59,60,76,204,206,207
8	0.07	2j3uF	0.829	1.37	0.355	0.862	1.22	GLA	complex8.pdb.gz	23,42,44,55,236
9	0.07	2j2pE	0.833	1.46	0.355	0.866	0.84	SC2	complex9.pdb.gz	62,65,69

	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.