Structure of PDB 6tx3 Chain B Binding Site BS01

Receptor Information
>6tx3 Chain B (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESQLDLRVQELIKLICNSPEHPLDQHYRNLHCALRPLDHESYEFKVISQ
YLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSN
WVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGL
LLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGS
TVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQLW
Ligand information
Ligand IDUHB
InChIInChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1
InChIKeyQEUOCRGVJJDDTK-VBFAUCSFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O
ACDLabs 12.01O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6
FormulaC24 H27 N9 O6
Name2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6tx3 Chain B Residue 1001 [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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PDB6tx3 HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		H415 G416 S417 G424 I425 R431 Y442 Y449 S457 Y460 E545
Binding residue
(residue number reindexed from 1)		H94 G95 S96 G103 I104 R110 Y121 Y128 S136 Y139 E224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S457 Y460 E545
Catalytic site (residue number reindexed from 1) S136 Y139 E224
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:6tx3, PDBe:6tx3, PDBj:6tx3
PDBsum6tx3
PubMed32028527
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

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