Structure of PDB 8hks Chain B Binding Site BS01

Receptor Information
>8hks Chain B (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 IDDS9
InChIInChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyDENYZIUJOTUUNY-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F
OpenEye OEToolkits 2.0.7C[C@]12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F
CACTVS 3.385C[C@]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
CACTVS 3.385C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
FormulaC16 H15 F N4 O
Name(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
ChEMBLCHEMBL4112930
DrugBankDB14769
ZINCZINC000150196116
PDB chain8hks Chain B Residue 606 [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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PDB8hks Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Pamiparib
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H428 G429 Y462 F463 S470 Y473 E558
Binding residue
(residue number reindexed from 1)		H200 G201 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:8hks, PDBe:8hks, PDBj:8hks
PDBsum8hks
PubMed
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

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