Structure of PDB 5o2d Chain A Binding Site BS01

Receptor Information
>5o2d Chain A (length=189) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEKGSLVSPGGLQMLLVKEGVQNAKTDVVVNSVPLDLVLSRGPLSSSLL
EKAGPELQEELDTVGQGVAVSMGTVLKTSSWNLDCRYVLHVVAPEWRNGS
TSSLKIMEDIIRECMEITESLSLKSIAFPAIGTGNLGFPKNIFAELIISE
VFSFSSSNQLSTLQEVHFLLHPSDHENIQAFSDEFARRA
Ligand information
Ligand ID9HH
InChIInChI=1S/C19H16N2O2S/c1-24(22,23)21-18-12-5-3-8-14(18)16-10-6-9-15-13-7-2-4-11-17(13)20-19(15)16/h2-12,20-21H,1H3
InChIKeyFKXDARRJLQDNOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4ccccc34
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4c3cccc4
FormulaC19 H16 N2 O2 S
Name~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide
ChEMBLCHEMBL4228040
DrugBank
ZINC
PDB chain5o2d Chain A Residue 1201 [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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PDB5o2d Discovery of a Selective Allosteric Inhibitor Targeting Macrodomain 2 of Polyadenosine-Diphosphate-Ribose Polymerase 14.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V1032 F1129 P1130 A1131 I1132 G1133 F1144 I1148 N1178 F1182
Binding residue
(residue number reindexed from 1)		V31 F128 P129 A130 I131 G132 F143 I147 N177 F181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,Kd=2.1uM
BindingDB: IC50=900nM,Kd=2100nM
Enzymatic activity
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:5o2d, PDBe:5o2d, PDBj:5o2d
PDBsum5o2d
PubMed28991428
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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