Structure of PDB 4mbh Chain A Binding Site BS02

Receptor Information
>4mbh 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
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPG
DARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVL
PAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQ
QIAGIGAALIEHWQR
Ligand information
Ligand ID0RJ
InChIInChI=1S/C4H8N2O3/c5-3(4(8)9)1-6-2-7/h2-3H,1,5H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKeyVJGQHMAKHZCYRV-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C(C(=O)O)N)NC=O
CACTVS 3.370N[C@@H](CNC=O)C(O)=O
ACDLabs 12.01O=CNCC(N)C(=O)O
OpenEye OEToolkits 1.7.6C([C@@H](C(=O)O)N)NC=O
CACTVS 3.370N[CH](CNC=O)C(O)=O
FormulaC4 H8 N2 O3
Name3-(formylamino)-L-alanine
ChEMBL
DrugBank
ZINC
PDB chain4mbh Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mbh Penam sulfones and beta-lactamase inhibition: SA2-13 and the importance of the C2 side chain length and composition.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		S70 G236 A237
Binding residue
(residue number reindexed from 1)		S45 G211 A212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 A166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 A141 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:4mbh, PDBe:4mbh, PDBj:4mbh
PDBsum4mbh
PubMed24454944
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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