Structure of PDB 5hz9 Chain B Binding Site BS01

Receptor Information
>5hz9 Chain B (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGD
ILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKW
DGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
Ligand information
Ligand ID5M8
InChIInChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
InChIKeyDTGFDMHLQGULMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
OpenEye OEToolkits 2.0.4Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O
FormulaC17 H12 Cl N O2
Name6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid
ChEMBLCHEMBL1738980
DrugBank
ZINCZINC000000243048
PDB chain5hz9 Chain B Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hz9 Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F17 M21 P39 T54 S56 F58 A76 D77
Binding residue
(residue number reindexed from 1)		F19 M23 P41 T56 S58 F60 A78 D79
Annotation score1
Binding affinityMOAD: Ki=0.093uM
BindingDB: Ki=93nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008092 cytoskeletal protein binding
GO:0008289 lipid binding
GO:0036041 long-chain fatty acid binding
GO:0070538 oleic acid binding
Biological Process
GO:0008285 negative regulation of cell population proliferation
GO:0015909 long-chain fatty acid transport
GO:0032365 intracellular lipid transport
GO:0042632 cholesterol homeostasis
GO:0046320 regulation of fatty acid oxidation
GO:0050873 brown fat cell differentiation
GO:0055091 phospholipid homeostasis
GO:0071073 positive regulation of phospholipid biosynthetic process
GO:0140214 positive regulation of long-chain fatty acid import into cell
GO:2001245 regulation of phosphatidylcholine biosynthetic process
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
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:5hz9, PDBe:5hz9, PDBj:5hz9
PDBsum5hz9
PubMed27658368
UniProtP05413|FABPH_HUMAN Fatty acid-binding protein, heart (Gene Name=FABP3)

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