Structure of PDB 4psq Chain A Binding Site BS01

Receptor Information
>4psq Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERDCRVSSFRVKENFDKARFSGTWYAMAKKDPEGLFLQDNIVAEFSVDET
GQMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKG
NDDHWIVDTDYDTYAVQYSCRLLNLDGTCADSYSFVFSRDPNGLPPEAQK
IVRQRQEELCLARQYRLIVHNGYCD
Ligand information
Ligand ID2WL
InChIInChI=1S/C21H21ClN4O/c22-18-8-4-5-9-20(18)25-10-12-26(13-11-25)21(27)19-15-24(16-23-19)14-17-6-2-1-3-7-17/h1-9,15-16H,10-14H2
InChIKeyITFKVPSANNTLSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccccc1N2CCN(CC2)C(=O)c3cn(Cc4ccccc4)cn3
ACDLabs 12.01O=C(c1ncn(c1)Cc2ccccc2)N4CCN(c3ccccc3Cl)CC4
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2cc(nc2)C(=O)N3CCN(CC3)c4ccccc4Cl
FormulaC21 H21 Cl N4 O
Name(1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone
ChEMBLCHEMBL3288135
DrugBank
ZINCZINC000098208339
PDB chain4psq 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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PDB4psq Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F36 L37 A57 M88 Y90 R121
Binding residue
(residue number reindexed from 1)		F36 L37 A57 M88 Y90 R121
Annotation score1
Binding affinityMOAD: ic50=0.44uM
BindingDB: IC50=440nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005501 retinoid binding
GO:0005515 protein binding
GO:0016918 retinal binding
GO:0019841 retinol binding
GO:0034632 retinol transmembrane transporter activity
Biological Process
GO:0001654 eye development
GO:0002639 positive regulation of immunoglobulin production
GO:0006094 gluconeogenesis
GO:0007507 heart development
GO:0007601 visual perception
GO:0030277 maintenance of gastrointestinal epithelium
GO:0030324 lung development
GO:0032024 positive regulation of insulin secretion
GO:0032526 response to retinoic acid
GO:0034633 retinol transport
GO:0042572 retinol metabolic process
GO:0042593 glucose homeostasis
GO:0048562 embryonic organ morphogenesis
GO:0048706 embryonic skeletal system development
GO:0048738 cardiac muscle tissue development
GO:0048807 female genitalia morphogenesis
GO:0060044 negative regulation of cardiac muscle cell proliferation
GO:0060059 embryonic retina morphogenesis in camera-type eye
GO:0060065 uterus development
GO:0060068 vagina development
GO:0060157 urinary bladder development
GO:0060347 heart trabecula formation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4psq, PDBe:4psq, PDBj:4psq
PDBsum4psq
PubMed24835984
UniProtP02753|RET4_HUMAN Retinol-binding protein 4 (Gene Name=RBP4)

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