Structure of PDB 3mke Chain A Binding Site BS04

Receptor Information
>3mke 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 IDCZ6
InChIInChI=1S/C16H25BN4O6S/c1-9-6-15(2,3)26-17(25-9)8-19-12(22)11(10-7-28-14(18)20-10)21-27-16(4,5)13(23)24/h7,9H,6,8H2,1-5H3,(H2,18,20)(H,19,22)(H,23,24)/b21-11-/t9-/m0/s1
InChIKeyVUZFEPQBACFWNR-GAGKSFBISA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1CC(C)(C)OB(CNC(=O)\C(=N/OC(C)(C)C(O)=O)c2csc(N)n2)O1
OpenEye OEToolkits 2.0.7B1(O[C@H](CC(O1)(C)C)C)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(n2)N
CACTVS 3.385C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)O1
OpenEye OEToolkits 2.0.7B1(OC(CC(O1)(C)C)C)CNC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N
FormulaC16 H25 B N4 O6 S
Name2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain3mke Chain A Residue 293 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mke Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		A79 R83 D88 F151
Binding residue
(residue number reindexed from 1)		A54 R58 D63 F126
Annotation score1
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:3mke, PDBe:3mke, PDBj:3mke
PDBsum3mke
PubMed21041505
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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