Structure of PDB 2xat Chain A Binding Site BS02

Receptor Information
>2xat Chain A (length=208) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYFESPFRGKLLSEQVSNPNIRVGRYSYYSGYYHGHSFDDCARYLMPDRD
DVDKLVIGSFCSIGSGAAFIMAGNQGHRAEWASTFPFHFMHEEPAFAGAV
NGYQPAGDTLIGHEVWIGTEAMFMPGVRVGHGAIIGSRALVTGDVEPYAI
VGGNPARTIRKRFSDGDIQNLLEMAWWDWPLADIEAAMPLLCTGDIPALY
QHWKQRQA
Ligand information
Ligand IDDCA
InChIInChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyILWZMFJBPIYQKW-IBOSZNHHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0CCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC21 H36 N7 O16 P3
NameDESULFO-COENZYME A
ChEMBL
DrugBankDB01829
ZINCZINC000085433024
PDB chain2xat Chain A Residue 302 [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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PDB2xat Structure of the hexapeptide xenobiotic acetyltransferase from Pseudomonas aeruginosa.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G120 T121 G138 S139 G154 G155 I161
Binding residue
(residue number reindexed from 1)		G118 T119 G136 S137 G152 G153 I159
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.28: chloramphenicol O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008811 chloramphenicol O-acetyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xat, PDBe:2xat, PDBj:2xat
PDBsum2xat
PubMed9578552
UniProtP26841|CAT4_PSEAE Chloramphenicol acetyltransferase (Gene Name=cat)

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