Structure of PDB 6nco Chain A Binding Site BS01

Receptor Information
>6nco Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRWELALGRFWDYLRWVQTLSEQVQEELLSSQVTQELRALMDETMKELKA
YKSELEEQLTPVAEETRARLSKELQAAQARLGADMEDVRGRLVQYRGEVQ
AMLGQSTEELRVRLASHLRKLRKRLLRDADDLQKRLAVYQA
Ligand information
Ligand IDKQP
InChIInChI=1S/C20H23ClN2O/c1-19(2,24)15-6-4-13(5-7-15)14-10-16(12-17(21)11-14)20(18(22)23)8-3-9-20/h4-7,10-12,24H,3,8-9H2,1-2H3,(H3,22,23)
InChIKeyVORBWTOFIFETCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/C1(CCC1)c2cc(cc(c2)Cl)c3ccc(cc3)C(C)(C)O)\N
ACDLabs 12.01c3c(C(C)(C)O)ccc(c1cc(cc(c1)Cl)C2(CCC2)\C(=N)N)c3
CACTVS 3.385CC(C)(O)c1ccc(cc1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N
OpenEye OEToolkits 2.0.6CC(C)(c1ccc(cc1)c2cc(cc(c2)Cl)C3(CCC3)C(=N)N)O
FormulaC20 H23 Cl N2 O
Name1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
ChEMBLCHEMBL4459279
DrugBank
ZINC
PDB chain6nco 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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PDB6nco Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
Resolution1.707 Å
Binding residue
(original residue number in PDB)		E27 L30 G31 W34 D35 D153 Q156
Binding residue
(residue number reindexed from 1)		E4 L7 G8 W11 D12 D130 Q133
Annotation score1
Binding affinityMOAD: Kd=30uM
PDBbind-CN: -logKd/Ki=4.52,Kd=30uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006869 lipid transport
GO:0042157 lipoprotein metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6nco, PDBe:6nco, PDBj:6nco
PDBsum6nco
PubMed30933499
UniProtP02649|APOE_HUMAN Apolipoprotein E (Gene Name=APOE)

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