Structure of PDB 5hz9 Chain A Binding Site BS01

Receptor Information
>5hz9 Chain A (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 A 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)		T54 S56 F58 A76 D77
Binding residue
(residue number reindexed from 1)		T56 S58 F60 A78 D79
Annotation score1
Binding affinityMOAD: Ki=0.093uM
PDBbind-CN: -logKd/Ki=7.03,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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