Structure of PDB 7p3n Chain E Binding Site BS01

Receptor Information
>7p3n Chain E (length=463) Species: 400667 (Acinetobacter baumannii ATCC 17978) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGRIIQIIGAVIDVEFERTSVPKIYDALQVDGTETTLEVQQQLGDGVVR
TIAMGSTEGLKRGLTVTSTNAPISVPVGTATLGRIMDVLGRPIDEAGPVA
TEERLPIHRQAPSYAEQAASTDLLETGIKVIDLLCPFAKGGKVGLFGGAG
VGKTVNMMELINNIAKAHSGLSVFAGVGERTREGNDFYHEMKDSNVLDKV
AMVYGQMNEPPGNRLRVALTGLTMAEYFRDEKDENGKGRDVLLFVDNIYR
YTLAGTEVSALLGRMPSAVGYQPTLAEEMGVLQERITSTKSGSITSIQAV
YVPADDLTDPSPATTFAHLDATVVLSRDIASSGIYPAIDPLDSTSRQLDP
LVVGQEHYEIARAVQNVLQRYKELKDIIAILGMDELAEEDKLVVYRARKI
QRFFSQPFHVAEVFTGAPGKLVPLKETIRGFKGLLAGEYDHIPEQAFYMV
GGIDEVIAKAEKL
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 chain7p3n Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p3n Structure of ATP synthase from ESKAPE pathogen Acinetobacter baumannii.
Resolution4.6 Å
Binding residue
(original residue number in PDB)		G151 G153 K154 T155 V156 Y336 F415
Binding residue
(residue number reindexed from 1)		G150 G152 K153 T154 V155 Y335 F414
Annotation score5
Enzymatic activity
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0045259 proton-transporting ATP synthase complex
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7p3n, PDBe:7p3n, PDBj:7p3n
PDBsum7p3n
PubMed35171679
UniProtA3M144|ATPB_ACIBT ATP synthase subunit beta (Gene Name=atpD)

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