Structure of PDB 8hkn Chain A Binding Site BS01

Receptor Information
>8hkn Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAG
YQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELS
EKIQLLEALGDIEIAIKLVKSERQGLEHPLDQHYRNLHCALRPLDHESYE
FKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWH
GSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASR
LKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHF
VTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFN
FLQ
Ligand information
Ligand ID25I
InChIInChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
InChIKeyXJGXCBHXFWBOTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCn5c(nc(n5)C(F)(F)F)C4)F
CACTVS 3.385Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
FormulaC22 H16 F4 N6 O2
NameFluzoparib;
SHR3162
ChEMBL
DrugBank
ZINC
PDB chain8hkn Chain A Residue 602 [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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PDB8hkn Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to approved drug Fluzoparib
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H428 G429 R444 G460 I461 Y462 F463 S470 Y473 E558
Binding residue
(residue number reindexed from 1)		H200 G201 R216 G232 I233 Y234 F235 S242 Y245 E330
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:8hkn, PDBe:8hkn, PDBj:8hkn
PDBsum8hkn
PubMed
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

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