Structure of PDB 6mdm Chain B Binding Site BS01

Receptor Information
>6mdm Chain B (length=704) Species: 10029 (Cricetulus griseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAGRSMQAARCPTDELSLSNCAVVSEKDYQSGQHVIVRTSPNHKYIFTLR
THPSVVPGSVAFSLPQRKWAGLSIGQEIEVALYSFDKAKQCIGTMTIEID
FLQKKNIDSNPYDTDKMAAEFIQQFNNQAFSVGQQLVFSFNDKLFGLLVK
DIEAMRQKIEVGLVVGNSQVAFEKAENSSLNLIGKAKTINPDWNFEKMGI
GGLDKEFSDIFRRAFASRVFPPEIVEQMGCKHVKGILLYGPPGCGKTLLA
RQIGKMLNAREPKVVNGPEILNKYVGESEANIRKLFADAEEEQRRLGANS
GLHIIIFDEIDAICKQRGSMAGSTGVHDTVVNQLLSKIDGVEQLNNILVI
GMTNRPDLIDEALLRPGRLEVKMEIGLPDEKGRLQILHIHTARMRGHQLL
SADVDIKELAVETKNFSGAELEGLVRAAQSTAMNRHIIASVTRGDFLASL
ENDIKPAFGTNQEDYASYIMNGIIKWGDPVTRVLDDGELLVQQTKNSDRT
PLVSVLLEGPPHSGKTALAAKIAEESNFPFIKICSPDKMIGFSETAKCQA
MKKIFDDAYKSQLSCVVVDDIERLLDYVPIGPRFSNLVLQALLVLLKKAP
PQGRKLLIIGTTSRKDVLQEMEMLNAFSTTIHVPNIATGEQLLEALELLG
NFKDKERTTIAQQVKGKKVWIGIKKLLMLIEMSLQMDPEYRVRKFLALLR
EEGA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6mdm Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6mdm Structural principles of SNARE complex recognition by the AAA+ protein NSF.
Resolution4.4 Å
Binding residue
(original residue number in PDB)		I220 G221 P262 G265 K266 T267 L268 N374 I406 H410 G438 E442
Binding residue
(residue number reindexed from 1)		I200 G201 P242 G245 K246 T247 L248 N354 I386 H390 G418 E422
Annotation score5
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6mdm, PDBe:6mdm, PDBj:6mdm
PDBsum6mdm
PubMed30198481
UniProtP18708|NSF_CRIGR Vesicle-fusing ATPase (Gene Name=NSF)

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