Structure of PDB 5n55 Chain A Binding Site BS01

Receptor Information
>5n55 Chain A (length=230) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRKAGV
ATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSANVLYGGCAVLALSRTSAGNVADADLAEWPTSVERIQKHYP
EAEVVIPGHGLPGGLDLLQHTANVVTAHKN
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5n55 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5n55 Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		H114 H116 H179
Binding residue
(residue number reindexed from 1)		H83 H85 H148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 L201 N210 H240
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 L170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links