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Structure paper

TitleInsights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Journal, issue, pagesActa Crystallogr. ,Sect. D, Vol. 70, Page 2740-2753, Year 2014
Publish dateMay 22, 2014 (structure data deposition date)
AuthorsQiu, W. / Lam, R. / Voytyuk, O. / Romanov, V. / Gordon, R. / Gebremeskel, S. / Vodsedalek, J. / Thompson, C. / Beletskaya, I. / Battaile, K.P. ...Qiu, W. / Lam, R. / Voytyuk, O. / Romanov, V. / Gordon, R. / Gebremeskel, S. / Vodsedalek, J. / Thompson, C. / Beletskaya, I. / Battaile, K.P. / Pai, E.F. / Rottapel, R. / Chirgadze, N.Y.
External linksActa Crystallogr. ,Sect. D / PubMed:25286857
MethodsX-ray diffraction
Resolution1.5 - 2.6 Å
Structure data

PDB-4pml:
Crystal Structure of human Tankyrase 2 in complex with 3-amino-benzamide.
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-4pnl:
Crystal structure of TNKS-2 in complex with DR2313.
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-4pnm:
Crystal Structure of human Tankyrase 2 in complex with Nu1025.
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-4pnn:
Crystal Structure of human Tankyrase 2 in complex with 4HQN.
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-4pnq:
Crystal Structure of human Tankyrase 2 in complex with 5AIQ.
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4pnr:
Crystal Structure of human Tankyrase 2 in complex with TIQ-A.
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-4pns:
Crystal Structure of human Tankyrase 2 in complex with INH2BP.
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-4pnt:
Crystal Structure of human Tankyrase 2 in complex with 1,5-IQD.
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4tju:
Crystal Structure of human Tankyrase 2 in complex with 3,4-CPQ-5-C.
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-4tjw:
Crystal Structure of human Tankyrase 2 in complex with PJ-34.
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4tjy:
Crystal Structure of human Tankyrase 2 in complex with ABT-888.
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4tk0:
Crystal Structure of human Tankyrase 2 in complex with DPQ.
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-4tk5:
Crystal Structure of human Tankyrase 2 in complex with EB47.
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-4tkf:
Crystal Structure of human Tankyrase 2 in complex with IWR-1.
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4tkg:
Crystal Structure of human Tankyrase 2 in complex with AZD2281.
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4tki:
Crystal Structure of human Tankyrase 2 in complex with BSI-201.
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-3AB:
3-aminobenzamide / 3-Aminobenzamide

ChemComp-GOL:
GLYCEROL / Glycerol

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM / Dimethyl sulfoxide

ChemComp-IPA:
ISOPROPYL ALCOHOL / alkaloid*YM / Isopropyl alcohol

ChemComp-HOH:
WATER / Water

ChemComp-DRL:
2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

ChemComp-NU1:
8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE

ChemComp-JPZ:
quinazolin-4(1H)-one

ChemComp-32X:
5-aminoisoquinolin-1(4H)-one

ChemComp-G18:
4H-thieno[2,3-c]isoquinolin-5-one

ChemComp-EOH:
ETHANOL / Ethanol

ChemComp-32Y:
6-amino-5-iodo-2H-chromen-2-one

ChemComp-IQD:
5-hydroxyisoquinolin-1(4H)-one

ChemComp-CNQ:
3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE

ChemComp-P34:
N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE

ChemComp-3GN:
2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide

ChemComp-32Z:
5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one

ChemComp-UHB:
2-[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

ChemComp-33C:
4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide

ChemComp-09L:
4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one / medication, inhibitor*YM / Olaparib

ChemComp-33E:
4-iodo-3-nitrobenzamide / inhibitor*YM / Iniparib

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PARP-inhibitor / PARP / poly(ADP-ribosylation) polymerase (PARP)

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