Structure of PDB 5tg7 Chain A Binding Site BS02

Receptor Information
>5tg7 Chain A (length=244) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPAS
TFKMLNALIGLENHKATTNEIFKWDGKKRTYPPWEKDMTLGEAMALSAVP
VYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVN
FADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGW
LTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
Ligand information
Ligand IDMEE
InChIInChI=1S/CH4S/c1-2/h2H,1H3
InChIKeyLSDPWZHWYPCBBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CS
ACDLabs 10.04SC
FormulaC H4 S
NameMETHANETHIOL
ChEMBL
DrugBank
ZINC
PDB chain5tg7 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tg7 Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		X114 L127
Binding residue
(residue number reindexed from 1)		X83 L96
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S81 K84 S128 Y133 W167 W221
Catalytic site (residue number reindexed from 1) S50 K53 S97 Y102 W136 W190
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5tg7, PDBe:5tg7, PDBj:5tg7
PDBsum5tg7
PubMed27997706
UniProtQ8RLA6

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