Structure of PDB 5hz5 Chain A Binding Site BS01

Receptor Information
>5hz5 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]
ATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKN
LTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWD
GKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE
Ligand information
Ligand ID65X
InChIInChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)
InChIKeyFXEKONNOBJEKPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)Cl
ACDLabs 12.01c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5
CACTVS 3.385Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1
FormulaC21 H19 Cl N6
Name6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
ChEMBLCHEMBL3959018
DrugBank
ZINCZINC000205465613
PDB chain5hz5 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5hz5 Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F19 L32 M35 A39 T56 A78 I107 R109 V118 C120 Y131
Binding residue
(residue number reindexed from 1)		F18 L31 M34 A38 T55 A77 I106 R108 V117 C119 Y130
Annotation score1
Binding affinityMOAD: Ki=0.086uM
PDBbind-CN: -logKd/Ki=7.07,Ki=0.086uM
BindingDB: Ki=86nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001972 retinoic acid binding
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0042802 identical protein binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006629 lipid metabolic process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0006869 lipid transport
GO:0008544 epidermis development
GO:0010829 negative regulation of D-glucose transmembrane transport
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0031392 regulation of prostaglandin biosynthetic process
GO:0035360 positive regulation of peroxisome proliferator activated receptor signaling pathway
GO:0042593 glucose homeostasis
GO:0051930 regulation of sensory perception of pain
GO:0098921 retrograde trans-synaptic signaling by endocannabinoid
GO:0099178 regulation of retrograde trans-synaptic signaling by endocanabinoid
GO:0120162 positive regulation of cold-induced thermogenesis
GO:1990379 lipid transport across blood-brain barrier
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0014069 postsynaptic density
GO:0030667 secretory granule membrane
GO:0035578 azurophil granule lumen
GO:0045202 synapse
GO:0070062 extracellular exosome
GO:0098978 glutamatergic synapse
GO:0099092 postsynaptic density, intracellular component
GO:0099524 postsynaptic cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5hz5, PDBe:5hz5, PDBj:5hz5
PDBsum5hz5
PubMed27658368
UniProtQ01469|FABP5_HUMAN Fatty acid-binding protein 5 (Gene Name=FABP5)

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