Structure of PDB 7fxx Chain A Binding Site BS01

Receptor Information
>7fxx Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMCDAFVGTWKLVSSENFDDYMKELGVGFATRKVAGMAKPNTIISVNGD
VITLKTESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKW
DGKSTTLKRKREDDKLVLELVMKGVTCTRVYERA
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 chain7fxx 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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PDB7fxx Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex
Resolution1.29 Å
Binding residue
(original residue number in PDB)		F16 M20 L23 A33 A36 P38 S55 D76 L104 R126 Y128
Binding residue
(residue number reindexed from 1)		F19 M23 L26 A36 A39 P41 S58 D79 L107 R129 Y131
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:7fxx, PDBe:7fxx, PDBj:7fxx
PDBsum7fxx
PubMed
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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