Structure of PDB 7g14 Chain A Binding Site BS01

Receptor Information
>7g14 Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDV
ITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWD
GKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDQ1I
InChIInChI=1S/C22H28N6/c1-14(2)28(4)22-19(21-24-26-27-25-21)18(16-10-6-5-7-11-16)15(3)20(23-22)17-12-8-9-13-17/h5-7,10-11,14,17H,8-9,12-13H2,1-4H3,(H,24,25,26,27)
InChIKeyMCQOBJKNIOQORB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4
ACDLabs 12.01CC(C)N(C)c1nc(C2CCCC2)c(C)c(c1c1nnn[NH]1)c1ccccc1
FormulaC22 H28 N6
Name(3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain7g14 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7g14 Crystal Structure of a human FABP4 complex
Resolution1.2 Å
Binding residue
(original residue number in PDB)		F16 Y19 M20 A36 P38 S53 S55 A75 R78 R106 Y128
Binding residue
(residue number reindexed from 1)		F18 Y21 M22 A38 P40 S55 S57 A77 R80 R108 Y130
Annotation score1
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
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Cellular Component
External links
PDB RCSB:7g14, PDBe:7g14, PDBj:7g14
PDBsum7g14
PubMed
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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