Structure of PDB 4nnt Chain A Binding Site BS01

Receptor Information
>4nnt 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]
SHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGD
VITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKW
DGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand ID76D
InChIInChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
InChIKeyULVHAZFBJJXIDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
CACTVS 3.385CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C
FormulaC16 H24 O2
Name2,4,6-tri(propan-2-yl)benzoic acid;
2,4,6-triisopropylbenzoic acid
ChEMBLCHEMBL3400905
DrugBank
ZINCZINC000000156213
PDB chain4nnt Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4nnt The complex structure of FABP4 with novel inhibitors
Resolution1.53 Å
Binding residue
(original residue number in PDB)		F16 S53 A75
Binding residue
(residue number reindexed from 1)		F19 S56 A78
Annotation score1
Binding affinityBindingDB: IC50=4000nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4nnt, PDBe:4nnt, PDBj:4nnt
PDBsum4nnt
PubMed
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

[Back to BioLiP]