Structure of PDB 3mxr Chain A Binding Site BS01

Receptor Information

>3mxr Chain A (length=265) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVV
LCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAA
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPG
DARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVL
PAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQ
QIAGIGAALIEHWQR

Ligand information

Ligand ID

CZ8

InChI

InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1

InChIKey

RSVZQUMTCHOFDU-CQSZACIVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
ACDLabs 12.01	O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2
CACTVS 3.370	CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
OpenEye OEToolkits 1.7.0	B(CNC(=O)C(CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
CACTVS 3.370	CCN1CCN(C(=O)N[CH](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O

Formula

C18 H25 B N4 O7

Name

({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid

PDB chain

3mxr Chain A Residue 1 [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	3mxr Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	M69 S70 N132 E166 T167 N170 G236 A237 E240
Binding residue (residue number reindexed from 1)	M44 S45 N107 E141 T142 N145 G211 A212 E214
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.95,Ki=11.3uM

Enzymatic activity

Catalytic site (original residue number in PDB)	S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1)	S45 K48 S105 E141 K209 A212
Enzyme Commision number	3.5.2.6: beta-lactamase.

Gene Ontology

	Molecular Function
GO:0008800	beta-lactamase activity
GO:0016787	hydrolase activity

	Biological Process
GO:0017001	antibiotic catabolic process
GO:0030655	beta-lactam antibiotic catabolic process
GO:0046677	response to antibiotic

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Molecular Function

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Biological Process

External links

PDB	RCSB:3mxr, PDBe:3mxr, PDBj:3mxr
PDBsum	3mxr
PubMed	21041505
UniProt	P0AD64\|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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