Structure of PDB 1q23 Chain C Binding Site BS01

Receptor Information
>1q23 Chain C (length=213) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGYTTVDISQWHRKEHFEAFQSVAQCTYNQTVQLDITAFLKTVKKNKHKF
YPAFIHILARLMNAHPEFRMAMKDGELVIWDSVHPCYTVFHEQTETFSSL
WSEYHDDFRQFLHIYSQDVACYGENLAYFPKGFIENMFFVSANPWVSFTS
FDLNVANMDNFFAPVFTMGKYYTQGDKVLMPLAIQVHHAVCDGFHVGRML
NELQQYCDEWQGG
Ligand information
Ligand IDFUA
InChIInChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1
InChIKeyIECPWNUMDGFDKC-MZJAQBGESA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O
CACTVS 3.341C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4C([CH](C[C]34C)OC(C)=O)=C(CCC=C(C)C)C(O)=O
OpenEye OEToolkits 1.5.0CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C
ACDLabs 10.04O=C(O)/C(=C2/C1CC(O)C3C(C1(CC2OC(=O)C)C)(C)CCC4C(C)C(O)CCC34C)CC\C=C(/C)C
FormulaC31 H48 O6
NameFUSIDIC ACID
ChEMBLCHEMBL374975
DrugBankDB02703
ZINCZINC000008143796
PDB chain1q23 Chain B Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q23 Crystal structure of Chloramphenicol acetyltransferase I in the apoenzyme form and complexed with fusidic acid at 2.18 A resolution
Resolution2.18 Å
Binding residue
(original residue number in PDB)		V28 A29
Binding residue
(residue number reindexed from 1)		V23 A24
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R18 T172 H193 D197
Catalytic site (residue number reindexed from 1) R13 T167 H188 D192
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
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Biological Process
External links
PDB RCSB:1q23, PDBe:1q23, PDBj:1q23
PDBsum1q23
PubMed
UniProtP62577|CAT_ECOLX Chloramphenicol acetyltransferase (Gene Name=cat)

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