Structure of PDB 3fr5 Chain A Binding Site BS01

Receptor Information
>3fr5 Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVIT
IKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGK
STTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDI4A
InChIInChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
InChIKeyGKBQRPKZHUFGOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C(=O)O
CACTVS 3.341NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3
FormulaC22 H22 N2 O3
Name5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
ChEMBLCHEMBL516023
DrugBankDB07945
ZINCZINC000003961887
PDB chain3fr5 Chain A Residue 132 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fr5 N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F16 P38 S53 S55 A75 D76 C117 R126 Y128
Binding residue
(residue number reindexed from 1)		F16 P38 S53 S55 A75 D76 C117 R126 Y128
Annotation score1
Binding affinityMOAD: ic50=0.069uM
PDBbind-CN: -logKd/Ki=6.35,IC50=0.45uM
BindingDB: IC50=69nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0036041 long-chain fatty acid binding
GO:0051427 hormone receptor binding
Biological Process
GO:0009617 response to bacterium
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0042632 cholesterol homeostasis
GO:0045892 negative regulation of DNA-templated transcription
GO:0050729 positive regulation of inflammatory response
GO:0050872 white fat cell differentiation
GO:0050873 brown fat cell differentiation
GO:0071285 cellular response to lithium ion
GO:0071356 cellular response to tumor necrosis factor
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3fr5, PDBe:3fr5, PDBj:3fr5
PDBsum3fr5
PubMed19217286
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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