Structure of PDB 3j95 Chain E Binding Site BS01

Receptor Information
>3j95 Chain E (length=482) Species: 10029 (Cricetulus griseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMGIGGLDKEFSDIFRRAFASRVFPPEIVEQMGCKHVKGILLYGPPGCGK
TLLARQIGKMLNAREPKVVNGPEILNKYVGESEANIRKLFADAEEEQRRL
GANSGLHIIIFDEIHDTVVNQLLSKIDGVEQLNNILVIGMTNRPDLIDEA
LLRPGRLEVKMEIGLPDEKGRLQILHIHTARMRGHQLLSADVDIKELAVE
TKNFSGAELEGLVRAAQSTAMNRHIDFLASLENDIKPAFGTEDYASYIMN
GIIKWGDPVTRVLDDGELLVQQTKNSDRTPLVSVLLEGPPHSGKTALAAK
IAEESNFPFIKICSPDKMIGFSETAKCQAMKKIFDDAYKSQLSCVVVDDI
ERLLDYVPIGPRFSNLVLQALLVLLKKAPPQGRKLLIIGTTSRKDVLQEM
EMLNAFSTTIHVPNIATGEQLLEALELLGNFKDKERTTIAQQVKGKKVWI
GIKKLLMLIEMSLQMDPEYRVRKFLALLREEG
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3j95 Chain E Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3j95 Mechanistic insights into the recycling machine of the SNARE complex.
Resolution7.6 Å
Binding residue
(original residue number in PDB)		N505 G506 I507 W510 V514 H546 S547 G548 K549 T550 A551 L552 I707 K708
Binding residue
(residue number reindexed from 1)		N250 G251 I252 W255 V259 H291 S292 G293 K294 T295 A296 L297 I452 K453
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K549 T550 D603 D604 K631 K708
Catalytic site (residue number reindexed from 1) K294 T295 D348 D349 K376 K453
Enzyme Commision number 3.6.4.6: vesicle-fusing ATPase.
Gene Ontology
Molecular Function
GO:0000149 SNARE binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0017075 syntaxin-1 binding
GO:0019901 protein kinase binding
GO:0019905 syntaxin binding
GO:0030165 PDZ domain binding
GO:0035255 ionotropic glutamate receptor binding
GO:0042802 identical protein binding
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
GO:0140545 ATP-dependent protein disaggregase activity
Biological Process
GO:0001921 positive regulation of receptor recycling
GO:0006813 potassium ion transport
GO:0006886 intracellular protein transport
GO:0006891 intra-Golgi vesicle-mediated transport
GO:0015031 protein transport
GO:0035494 SNARE complex disassembly
GO:0043001 Golgi to plasma membrane protein transport
GO:0045732 positive regulation of protein catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005794 Golgi apparatus
GO:0005795 Golgi stack
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0030496 midbody

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3j95, PDBe:3j95, PDBj:3j95
PDBsum3j95
PubMed25581794
UniProtP18708|NSF_CRIGR Vesicle-fusing ATPase (Gene Name=NSF)

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