Structure of PDB 8tnc Chain A Binding Site BS01

Receptor Information
>8tnc Chain A (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 ID3JD
InChIInChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
InChIKeyPCHKPVIQAHNQLW-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4
CACTVS 3.385NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4
OpenEye OEToolkits 1.7.6c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCCNC4
CACTVS 3.385NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[CH]4CCCNC4
ACDLabs 12.01O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
FormulaC19 H20 N4 O
Name2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide;
Niraparib
ChEMBLCHEMBL1094636
DrugBankDB11793
ZINCZINC000043206370
PDB chain8tnc Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8tnc De novo design of drug-binding proteins with predictable binding energy and specificity.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I21 T28 D29 E32 Q54 V57 V94 V124 G127 A130 D131
Binding residue
(residue number reindexed from 1)		I21 T28 D29 E32 Q54 V57 V94 V124 G127 A130 D131
Annotation score1
External links