Structure of PDB 4mbf Chain A Binding Site BS04

Receptor Information
>4mbf 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 ID2AW
InChIInChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
InChIKeyXJDMDWLRMVEPAR-JSGCOSHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(COC(=O)CCCCC(=O)O)(C(C(=O)O)NCCC=O)S(=O)O
ACDLabs 12.01O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
CACTVS 3.385C[C](COC(=O)CCCCC(O)=O)([CH](NCCC=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(=O)O
CACTVS 3.385C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](O)=O
FormulaC14 H23 N O9 S
Name6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
ChEMBL
DrugBank
ZINCZINC000098208119
PDB chain4mbf Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mbf Penam sulfones and beta-lactamase inhibition: SA2-13 and the importance of the C2 side chain length and composition.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		V224 P226 A227
Binding residue
(residue number reindexed from 1)		V199 P201 A202
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.77,Ki=1.7uM
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:4mbf, PDBe:4mbf, PDBj:4mbf
PDBsum4mbf
PubMed24454944
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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