Structure of PDB 7ahd Chain D Binding Site BS02

Receptor Information
>7ahd Chain D (length=260) Species: 1360 (Lactococcus lactis subsp. lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIKIEHLTKIFGKRIKTALTMVEKGEPKNEILKKTGATVGVYDTNFEIN
EGEIFVIMGLSGSGKSTLLRLLNRLIEPTSGKIFIDNQDVATLNKEDLLQ
VRRKTMSMVFQNFGLFPHRTILENTEYGLEVQNVPKEERRKRAEKALDNA
NLLDFKDQYPKQLSGGMQQRVGLARALANDPEILLMDQAFSALDPLIRRE
MQDELLELQAKFQKTIIFVSHDLNEALRIGDRIAIMKDGKIMQIGTGEEI
LTNPANDYVK
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 chain7ahd Chain D Residue 501 [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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PDB7ahd Gating by ionic strength and safety check by cyclic-di-AMP in the ABC transporter OpuA.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		F14 T41 S63 G64 G66 K67 S68 T69 Q113 Q190 H223
Binding residue
(residue number reindexed from 1)		F12 T39 S61 G62 G64 K65 S66 T67 Q111 Q188 H221
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.9: ABC-type quaternary amine transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0015418 ABC-type quaternary ammonium compound transporting activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006865 amino acid transport
GO:0031460 glycine betaine transport
Cellular Component
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:7ahd, PDBe:7ahd, PDBj:7ahd
PDBsum7ahd
PubMed33208376
UniProtQ9KIF7|OPUAA_LACLA Glycine betaine transport ATP-binding protein OpuAA (Gene Name=opuAA)

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