Structure of PDB 3mxs Chain A Binding Site BS01

Receptor Information
>3mxs 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 IDCZ9
InChIInChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1
InChIKeyINXKLMQPFNYGIK-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
ACDLabs 12.01O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.0B(CNC(=O)C(Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
OpenEye OEToolkits 1.7.0B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
CACTVS 3.370CCN1CCN(C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
FormulaC17 H23 B N4 O7
NameN-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
ChEMBL
DrugBank
ZINCZINC000198032157
PDB chain3mxs 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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PDB3mxs Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		M69 S70 N132 E166 T167 N170 G236 A237 G238
Binding residue
(residue number reindexed from 1)		M44 S45 N107 E141 T142 N145 G211 A212 G213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.01,Ki=9.8uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mxs, PDBe:3mxs, PDBj:3mxs
PDBsum3mxs
PubMed21041505
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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