Structure of PDB 1qca Chain A Binding Site BS02

Receptor Information
>1qca Chain A (length=211) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYTKFDVKNWVRREHFEFYRHRLPCGFSLTSKIDITTLKKSLDDSAYKF
YPVMIYLIAQAVNQFDELRMAIKDDELIVWDSVDPCFTVFHQETETFSAL
SCPYSSDIDQFMVNYLSVMERYKSDTKLFPQGPENHLFISALPWVNFDSF
NLNVANFTDFFAPVITMAKYQQEGDRLLLPLSVQVHHAVCDGFHVARFIN
RLQELCNSKLK
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 chain1qca Chain A Residue 221 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qca Steroid recognition by chloramphenicol acetyltransferase: engineering and structural analysis of a high affinity fusidic acid binding site.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C92 F103 F135 F146 F168
Binding residue
(residue number reindexed from 1)		C86 F97 F129 F138 F160
Annotation score1
Binding affinityMOAD: Ki=5.4uM
PDBbind-CN: -logKd/Ki=5.27,Ki=5.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) R18 T174 H195 D199
Catalytic site (residue number reindexed from 1) R13 T166 H187 D191
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1qca, PDBe:1qca, PDBj:1qca
PDBsum1qca
PubMed7500366
UniProtP00484|CAT3_ECOLX Chloramphenicol acetyltransferase 3 (Gene Name=cat3)

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