Structure of PDB 8tnd Chain C Binding Site BS01

Receptor Information
>8tnd 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 ID78P
InChIInChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
InChIKeyJNAHVYVRKWKWKQ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
ACDLabs 10.04O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
CACTVS 3.341C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
CACTVS 3.341C[C@@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
FormulaC13 H16 N4 O
Name(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium;
Veliparib
ChEMBLCHEMBL506871
DrugBankDB07232
ZINCZINC000084610155
PDB chain8tnd Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tnd De novo design of drug-binding proteins with predictable binding energy and specificity.
Resolution1.29 Å
Binding residue
(original residue number in PDB)		I21 L24 A25 T28 Q54 V94 G127 A130 D131
Binding residue
(residue number reindexed from 1)		I21 L24 A25 T28 Q54 V94 G127 A130 D131
Annotation score1
External links