Structure of PDB 6k4t Chain A Binding Site BS03

Receptor Information
>6k4t Chain A (length=260) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDWSSPQQPFTIYGNTHYVGTGGISAVLLSSPQGHILVDGTTEKGAQVVA
ANIRAMGFKLSDVKYILSTHSHEDHAGGISAMQKLTGATVLAGAANVDTL
RTGVSPKSDPQFGSLSNFPGSAKVRAVADGELVKLGPLAVKAHATPGHTE
GGITWTWQSCEQGKCKDVVFADSLTAVSADSYRFSDHPEVVASLRGSFEA
VEKLSCDIAIAAHPEVNDMWTRQQRAAKEGNSAYVDNGACRAIAAAGRKR
LETRLASEKR
Ligand information
Ligand IDJKE
InChIInChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChIKeyNBOMNTLFRHMDEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccccc1S
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)S
ACDLabs 12.01O=C(O)c1ccccc1S
FormulaC7 H6 O2 S
Name2-sulfanylbenzoic acid
ChEMBLCHEMBL119888
DrugBankDB14026
ZINCZINC000000284503
PDB chain6k4t Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k4t 4-Amino-2-Sulfanylbenzoic Acid as a Potent Subclass B3 Metallo-beta-Lactamase-Specific Inhibitor Applicable for Distinguishing Metallo-beta-Lactamase Subclasses.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		H72 D76 H77 H150 S175 T177 V179 H215
Binding residue
(residue number reindexed from 1)		H70 D74 H75 H148 S173 T175 V177 H213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.02,IC50=0.95uM
Enzymatic activity
Catalytic site (original residue number in PDB) H72 H74 D76 H77 H150 Y184 H215
Catalytic site (residue number reindexed from 1) H70 H72 D74 H75 H148 Y182 H213
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0046872 metal ion binding
Biological Process
GO:0030655 beta-lactam antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6k4t, PDBe:6k4t, PDBj:6k4t
PDBsum6k4t
PubMed31405855
UniProtG5ELM3

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