Structure of PDB 6q2y Chain A Binding Site BS05

Receptor Information

>6q2y Chain A (length=231) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVV
DTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIAT
YANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGH
TSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAA
FPKASMIVMSHSAPDSRAAITHTARMADKLR

Ligand information

Ligand ID

HCQ

InChI

InChI=1S/C9H11BNO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5,11H2/q-1

InChIKey

MOEIXULQWWCKOY-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	NCc1ccc2sc(cc2c1)[B-](O)(O)O
OpenEye OEToolkits 2.0.6	[B-](c1cc2cc(ccc2s1)CN)(O)(O)O

Formula

C9 H11 B N O3 S

Name

[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

ChEMBL

DrugBank

ZINC

PDB chain

6q2y Chain A Residue 305 [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	6q2y X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Resolution	1.0 Å
Binding residue (original residue number in PDB)	M67 W93 H122 Q123 D124 H189 N220
Binding residue (residue number reindexed from 1)	M28 W54 H83 Q84 D85 H150 N181
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.26,Ki=5.5uM

Enzymatic activity

Catalytic site (original residue number in PDB)	H120 H122 D124 H189 C208 K211 N220 H250
Catalytic site (residue number reindexed from 1)	H81 H83 D85 H150 C169 K172 N181 H211
Enzyme Commision number	3.5.2.6: beta-lactamase.

External links

PDB	RCSB:6q2y, PDBe:6q2y, PDBj:6q2y
PDBsum	6q2y
PubMed	30996812
UniProt	C7C422\|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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