Structure of PDB 2lfo Chain A Binding Site BS01

Receptor Information
>2lfo Chain A (length=125) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVT
SKTPRQTVTNSFTLGKEADITTMDGKKLKCTVHLANGKLVCKSEKFSHEQ
EVKGNEMVETITFGGVTLIRRSKRV
Ligand information
Ligand IDGCH
InChIInChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKeyRFDAIACWWDREDC-FRVQLJSFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
ACDLabs 10.04O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
CACTVS 3.341C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
OpenEye OEToolkits 1.5.0CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
FormulaC26 H43 N O6
NameGLYCOCHOLIC ACID;
N-CHOLYLGLYCINE
ChEMBLCHEMBL411070
DrugBank
ZINCZINC000008143774
PDB chain2lfo Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2lfo A disulfide bridge allows for site-selective binding in liver bile acid binding protein thereby stabilising the orientation of key amino acid side chains.
ResolutionN/A
Binding residue
(original residue number in PDB)		L21 V49 N60 F62 I70 T72 D74 K76 L78 H98 Q100 F113
Binding residue
(residue number reindexed from 1)		L21 V49 N60 F62 I70 T72 D74 K76 L78 H98 Q100 F113
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005504 fatty acid binding
GO:0008289 lipid binding
Biological Process
GO:0015908 fatty acid transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2lfo, PDBe:2lfo, PDBj:2lfo
PDBsum2lfo
PubMed22298334
UniProtP80226|FABPL_CHICK Fatty acid-binding protein, liver (Gene Name=FABP1)

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