Structure of PDB 4mll Chain D Binding Site BS01

Receptor Information
>4mll Chain D (length=250) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDISTVASPLFEGTEGCFLLYDASTNAEIAQFNKAKCATQMAPDSTFDIA
LSLMAFDAEIIDQKTIFKWDKTPKGMEIWNSNHTPKTWMQFSVVWVSQEI
TQKIGLNKIKNYLKDFDYGNQDFSGDKERNNGLTEAWLESSLKISPEEQI
QFLRKIINHNLPVKNSAIENTIENMYLQDLDNSTKLYGKTGAGFTANRTL
QNGWFEGFIISKSGHKYVFVSALTGNLGSNLTSSIKAKKNAITILNTLNL
Ligand information
Ligand ID1S6
InChIInChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
InChIKeyQXXMSXCGXIRLPM-ISTRZQFTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
FormulaC19 H21 N3 O5 S
Name(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid;
Oxacillin, bound form
ChEMBL
DrugBank
ZINCZINC000103522352
PDB chain4mll Chain D Residue 301 [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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PDB4mll Structural Origins of Oxacillinase Specificity in Class D beta-Lactamases.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		S67 W102 S115 V117 T213 G214 A215 L255 S258
Binding residue
(residue number reindexed from 1)		S45 W79 S92 V94 T190 G191 A192 L231 S234
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S67 D70 S115 S120 W160 A215
Catalytic site (residue number reindexed from 1) S45 D48 S92 S97 W137 A192
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mll, PDBe:4mll, PDBj:4mll
PDBsum4mll
PubMed24165180
UniProtP13661|BLO1_ECOLX Beta-lactamase OXA-1 (Gene Name=bla)

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