Structure of PDB 6drg Chain A Binding Site BS01

Receptor Information
>6drg Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHVAMSFSGKYQLQSQENFEAFMKAIGLPEELIQKGKDIKGVSEIV
QNGKHFKFTITAGSKVIQNEFTVGEECELETMTGEKVKTVVQLEGDNKLV
TTFKNIKSVTELNGDIITNTMTLGDIVFKRISKRI
Ligand information
Ligand ID2VN
InChIInChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyPKNYXWMTHFMHKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
CACTVS 3.385CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O
ACDLabs 12.01O=C(NC1CCCCC1)N(CCc2ccc(SC(C(=O)O)(C)C)cc2)CCCCC3CCCCC3
FormulaC29 H46 N2 O3 S
Name2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
ChEMBLCHEMBL21241
DrugBank
ZINCZINC000003995991
PDB chain6drg 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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PDB6drg A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
ResolutionN/A
Binding residue
(original residue number in PDB)		G37 V38 S39 F50 I52 T53 A54 N61 F63 L71 M74 L91 S100 T102 N111 M113 R122
Binding residue
(residue number reindexed from 1)		G45 V46 S47 F58 I60 T61 A62 N69 F71 L79 M82 L99 S108 T110 N119 M121 R130
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0008289 lipid binding
GO:0016209 antioxidant activity
GO:0032052 bile acid binding
GO:0070538 oleic acid binding
GO:1901363 heterocyclic compound binding
Biological Process
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0032000 positive regulation of fatty acid beta-oxidation
GO:0033552 response to vitamin B3
GO:0043066 negative regulation of apoptotic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0050892 intestinal absorption
GO:0070301 cellular response to hydrogen peroxide
GO:0071456 cellular response to hypoxia
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0032991 protein-containing complex
GO:0045179 apical cortex
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6drg, PDBe:6drg, PDBj:6drg
PDBsum6drg
PubMed30598509
UniProtP07148|FABPL_HUMAN Fatty acid-binding protein, liver (Gene Name=FABP1)

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