Structure of PDB 7ahh Chain C Binding Site BS01

Receptor Information
>7ahh Chain C (length=382) 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
NLLDFKDQYPKQLSGGMQQRVGLARALANDPEILLMDEAFSALDPLIRRE
MQDELLELQAKFQKTIIFVSHDLNEALRIGDRIAIMKDGKIMQIGTGEEI
LTNPANDYVKTFVEDTAENIMIPALTTNIDVDGPSVALKKMKTEEVSSLM
AVDKKRQFRGVVTSEQAIAARKNNQPLKDVMTTDVGTVSKEMLVRDILPI
IYDAPTPLAVVDDNGFLKGVLIRGSVLEALAD
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 chain7ahh Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ahh Gating by ionic strength and safety check by cyclic-di-AMP in the ABC transporter OpuA.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F14 T41 V42 G43 G64 G66 K67 D189 E190
Binding residue
(residue number reindexed from 1)		F12 T39 V40 G41 G62 G64 K65 D187 E188
Annotation score3
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:7ahh, PDBe:7ahh, PDBj:7ahh
PDBsum7ahh
PubMed33208376
UniProtQ9KIF7|OPUAA_LACLA Glycine betaine transport ATP-binding protein OpuAA (Gene Name=opuAA)

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