Structure of PDB 6mpq Chain A Binding Site BS02

Receptor Information
>6mpq Chain A (length=245) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
Ligand information
Ligand IDCL
InChIInChI=1S/ClH/h1H/p-1
InChIKeyVEXZGXHMUGYJMC-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Cl-]
FormulaCl
NameCHLORIDE ION
ChEMBL
DrugBankDB14547
ZINC
PDB chain6mpq Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mpq Targeting Multidrug-ResistantAcinetobacterspp.: Sulbactam and the Diazabicyclooctenone beta-Lactamase Inhibitor ETX2514 as a Novel Therapeutic Agent.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K84 W167
Binding residue
(residue number reindexed from 1)		K54 W137
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S81 K84 S128 Y133 W167 W221
Catalytic site (residue number reindexed from 1) S51 K54 S98 Y103 W137 W191
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0071555 cell wall organization

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Molecular Function
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Biological Process
External links
PDB RCSB:6mpq, PDBe:6mpq, PDBj:6mpq
PDBsum6mpq
PubMed30862744
UniProtQ8RLA6

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