Structure of PDB 1kr3 Chain B Binding Site BS02

Receptor Information

>1kr3 Chain B (length=227) Species: 817 (Bacteroides fragilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDT
PINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYA
NQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVW
LPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVV
PGHGDYGGTELIEHTKQIVNQYIESTS

Ligand information

Ligand ID

InChI

InChI=1S/Zn/q+2

InChIKey

PTFCDOFLOPIGGS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Zn++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Zn+2]

Formula

Name

ZINC ION

PDB chain

1kr3 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1kr3 Identification of a series of tricyclic natural products as potent broad-spectrum inhibitors of metallo-beta-lactamases
Resolution	2.5 Å
Binding residue (original residue number in PDB)	D103 C181 H223
Binding residue (residue number reindexed from 1)	D83 C161 H203
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	H99 H101 D103 H162 C181 K184 N193 H223
Catalytic site (residue number reindexed from 1)	H79 H81 D83 H142 C161 K164 N173 H203
Enzyme Commision number	3.5.2.6: beta-lactamase.

Gene Ontology

	Molecular Function
GO:0008270	zinc ion binding
GO:0008800	beta-lactamase activity

	Biological Process
GO:0017001	antibiotic catabolic process

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Molecular Function

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Biological Process

External links

PDB	RCSB:1kr3, PDBe:1kr3, PDBj:1kr3
PDBsum	1kr3
PubMed	12019104
UniProt	P25910\|BLAB_BACFG Metallo-beta-lactamase type 2 (Gene Name=ccrA)

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