Structure of PDB 4f94 Chain A Binding Site BS01

Receptor Information
>4f94 Chain A (length=245) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFDMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
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 chain4f94 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f94 Structure of the Class D Beta-Lactamase OXA-24 K84D in Acyl-Enzyme Complex with Oxacillin
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S81 W115 S128 V130 L168 G220 W221 G222
Binding residue
(residue number reindexed from 1)		S51 W85 S98 V100 L138 G190 W191 G192
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S81 D84 S128 Y133 W167 W221
Catalytic site (residue number reindexed from 1) S51 D54 S98 Y103 W137 W191
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:0071555 cell wall organization

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Molecular Function
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Biological Process
External links
PDB RCSB:4f94, PDBe:4f94, PDBj:4f94
PDBsum4f94
PubMed
UniProtQ8RLA6

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