Structure of PDB 8tn6 Chain C Binding Site BS01

Receptor Information
>8tn6 Chain C (length=147) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQA
ASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKT
LDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK
Ligand information
Ligand IDRPB
InChIInChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
InChIKeyHMABYWSNWIZPAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
CACTVS 3.385CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3
FormulaC19 H18 F N3 O
NameRucaparib
ChEMBLCHEMBL1173055
DrugBankDB12332
ZINCZINC000000025958
PDB chain8tn6 Chain C Residue 201 [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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PDB8tn6 De novo design of drug-binding proteins with predictable binding energy and specificity.
Resolution1.36 Å
Binding residue
(original residue number in PDB)		I21 L24 D29 Q54 V94 A97 F123 G127 A130 D131
Binding residue
(residue number reindexed from 1)		I21 L24 D29 Q54 V94 A97 F123 G127 A130 D131
Annotation score1
External links