Structure of PDB 5tg4 Chain A Binding Site BS06

Receptor Information
>5tg4 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]
MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPEWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
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 chain5tg4 Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tg4 Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		X114 L127
Binding residue
(residue number reindexed from 1)		X84 L97
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 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:5tg4, PDBe:5tg4, PDBj:5tg4
PDBsum5tg4
PubMed27997706
UniProtQ8RLA6

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