Structure of PDB 2onj Chain B Binding Site BS02

Receptor Information
>2onj Chain B (length=578) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKRYLQFVKPYKYRIFATIIVGIIKFGIPMLIPLLIKYAIDGVINNHAL
TTDEKVHHLTIAIGIALFIFVIVRPPIEFIRQYLAQWTSNKILYDIRKKL
YNHLQALSARFYANNQVGQVISRVINDVEQTKDFILTGLMNIWLDCITII
IALSIMFFLDVKLTLAALFIFPFYILTVYVFFGRLRKLTRERSQALAEVQ
GFLHERVQGISVVKSFAIEDNEAKNFDKKNTNFLTRALKHTRWNAYSFAA
INTVTDIGPIIVIGVGAYLAISGSITVGTLAAFVGYLELLFGPLRRLVAS
FTTLTQSFASMDRVFQLIDEDYDIKNGVGAQPIEIKQGRIDIDHVSFQYN
DNEAPILKDINLSIEKGETVAFVGMSGGGKSTLINLIPRFYDVTSGQILI
DGHNIKDFLTGSLRNQIGLVQQDNILFSDTVKENILLGRPTATDEEVVEA
AKMANAHDFIMNLPQGYDTEVGERGVKLSGGQKQRLSIARIFLNNPPILI
LDEATSALDLESESIIQEALDVLSKDRTTLIVAHRLSTITHADKIVVIEN
GHIVETGTHRELIAKQGAYEHLYSIQNL
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2onj Chain B Residue 700 [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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PDB2onj Structure of the multidrug ABC transporter Sav1866 from Staphylococcus aureus in complex with AMP-PNP.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y349 I356 S376 G377 G378 G379 K380 S381 T382 Q422 E503 H534
Binding residue
(residue number reindexed from 1)		Y349 I356 S376 G377 G378 G379 K380 S381 T382 Q422 E503 H534
Annotation score3
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2onj, PDBe:2onj, PDBj:2onj
PDBsum2onj
PubMed17303126
UniProtQ99T13|Y1866_STAAM Putative multidrug export ATP-binding/permease protein SAV1866 (Gene Name=SAV1866)

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