Structure of PDB 3opp Chain A Binding Site BS01

Receptor Information
>3opp Chain A (length=259) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVV
LCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAA
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDSWALPGDARDTT
TPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFI
ADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIG
AALIEHWQR
Ligand information
Ligand IDSA2
InChIInChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1
InChIKeyZLJAMSCQNNEARN-QDZHIHTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(COC(=O)CCCC(=O)O)(C(C(=O)O)NC=CC=O)S(=O)O
OpenEye OEToolkits 1.5.0C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O)O)N\C=C\C=O)[S@](=O)O
CACTVS 3.341C[C@](COC(=O)CCCC(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)=O
CACTVS 3.341C[C](COC(=O)CCCC(O)=O)([CH](NC=CC=O)C(O)=O)[S](O)=O
ACDLabs 10.04O=C(OCC(S(=O)O)(C(C(=O)O)N\C=C\C=O)C)CCCC(=O)O
FormulaC13 H19 N O9 S
Name(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE;
4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
ChEMBL
DrugBank
ZINCZINC000058650050
PDB chain3opp Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3opp Ligand-dependent disorder of the Omega loop observed in extended-spectrum SHV-type beta-lactamase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S70 Y105 S130 N132 T235 G236 A237
Binding residue
(residue number reindexed from 1)		S45 Y80 S105 N107 T204 G205 A206
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.28,Ki=0.53uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 K203 A206
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase 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:3opp, PDBe:3opp, PDBj:3opp
PDBsum3opp
PubMed21357298
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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