Structure of PDB 4uil Chain H Binding Site BS01

Receptor Information
>4uil Chain H (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQLQESGTVLARPGASVKMSCKASGYTFTSYWMHWVKQRPGQGLEWIGA
IYPGNSDTSYNQKFKGKAKLTAVTSTSTAYMELSSLTNEDSAVYYCTRER
GLYYGSSSFDYWGQGTTLTVSSAETTPPSVYPLAPGTSSMVTLGCLVKGY
FPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSQTVTC
NVAHPASSTKVDKKIVPR
Ligand information
Ligand IDQI9
InChIInChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
InChIKeyLOUPRKONTZGTKE-WZBLMQSHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O
CACTVS 3.385COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O
CACTVS 3.385COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1
ACDLabs 12.01O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C
FormulaC20 H24 N2 O2
NameQuinine;
(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
ChEMBLCHEMBL170
DrugBankDB00468
ZINCZINC000003831404
PDB chain4uil Chain H Residue 1223 [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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PDB4uil Structural Basis for Quinine-Dependent Antibody Binding to Platelet Integrin Alphaiib Beta3
Resolution2.853 Å
Binding residue
(original residue number in PDB)		W33 S59 E99 S106 F109
Binding residue
(residue number reindexed from 1)		W33 S59 E99 S106 F109
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,Kd=58nM
External links