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5TC4
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BU of 5tc4 by Molmil
Crystal structure of human mitochondrial methylenetetrahydrofolate dehydrogenase-cyclohydrolase (MTHFD2) in complex with LY345899 and cofactors
Descriptor: 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONYL-GLUTAMI C ACID, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ...
Authors:Gustafsson, R, Jemth, A.-S, Gustafsson Sheppard, N, Farnegardh, K, Loseva, O, Wiita, E, Bonagas, N, Dahllund, L, Llona-Minguez, S, Haggblad, M, Henriksson, M, Andersson, Y, Homan, E, Helleday, T, Stenmark, P.
Deposit date:2016-09-14
Release date:2016-12-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Crystal Structure of the Emerging Cancer Target MTHFD2 in Complex with a Substrate-Based Inhibitor.
Cancer Res., 77, 2017
7PZ1
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BU of 7pz1 by Molmil
Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH8535
Descriptor: 1,2-ETHANEDIOL, 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide, GLYCEROL, ...
Authors:Scaletti, E.R, Helleday, T, Stenmark, P.
Deposit date:2021-10-11
Release date:2022-11-02
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1.
Chemmedchem, 18, 2023
4N1U
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BU of 4n1u by Molmil
Structure of human MTH1 in complex with TH588
Descriptor: 7,8-dihydro-8-oxoguanine triphosphatase, N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine, SULFATE ION
Authors:Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P.
Deposit date:2013-10-04
Release date:2014-04-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
4N1T
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BU of 4n1t by Molmil
Structure of human MTH1 in complex with TH287
Descriptor: 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION
Authors:Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P.
Deposit date:2013-10-04
Release date:2014-04-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
5HZX
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BU of 5hzx by Molmil
Crystal structure of zebrafish MTH1 in complex with TH588
Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Narwal, M, Gustafsson, R, Brautigam, L, Pudelko, L, Jemth, A.-S, Gad, H, Karsten, S, Carreras-Puigvert, J, Homan, E, Berndt, C, Berglund, U.W, Helleday, T, Stenmark, P.
Deposit date:2016-02-03
Release date:2016-02-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Hypoxic Signaling and the Cellular Redox Tumor Environment Determine Sensitivity to MTH1 Inhibition.
Cancer Res., 76, 2016
6G40
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BU of 6g40 by Molmil
Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH9525
Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, N-glycosylase/DNA lyase, ...
Authors:Masuyer, G, Helleday, T, Stenmark, P.
Deposit date:2018-03-26
Release date:2019-04-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1.
Chemmedchem, 18, 2023
6ETJ
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BU of 6etj by Molmil
HUMAN PFKFB3 IN COMPLEX WITH KAN0438241
Descriptor: 4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ...
Authors:Gustafsson, N.M.S, Lundback, T, Farnegardh, K, Groth, P, Wiitta, E, Jonsson, M, Hallberg, K, Pennisi, R, Huguet Ninou, A, Martinsson, J, Norstrom, C, Schultz, J, Andersson, M, Markova, N, Marttila, P, Norin, M, Olin, T, Helleday, T.
Deposit date:2017-10-26
Release date:2018-11-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Targeting PFKFB3 radiosensitizes cancer cells and suppresses homologous recombination.
Nat Commun, 9, 2018
6G3X
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BU of 6g3x by Molmil
Native Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1
Descriptor: N-glycosylase/DNA lyase, NICKEL (II) ION
Authors:Masuyer, G, Helleday, T, Stenmark, P.
Deposit date:2018-03-26
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Small-molecule inhibitor of OGG1 suppresses proinflammatory gene expression and inflammation.
Science, 362, 2018
5BON
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BU of 5bon by Molmil
Crystal structure of human Nudt15 (MTH2)
Descriptor: MAGNESIUM ION, Probable 8-oxo-dGTP diphosphatase NUDT15
Authors:Carter, M, Jemth, A.-S, Helleday, T, Stenmark, P.
Deposit date:2015-05-27
Release date:2015-08-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Crystal structure, biochemical and cellular activities demonstrate separate functions of MTH1 and MTH2.
Nat Commun, 6, 2015
6G3Y
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BU of 6g3y by Molmil
Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH5675
Descriptor: 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide, ACETATE ION, N-glycosylase/DNA lyase, ...
Authors:Masuyer, G, Helleday, T, Stenmark, P.
Deposit date:2018-03-26
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Small-molecule inhibitor of OGG1 suppresses proinflammatory gene expression and inflammation.
Science, 362, 2018
6YB9
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BU of 6yb9 by Molmil
Human octameric PAICS in complex with SAICAR, AMP-PNP, and magnesium
Descriptor: (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P.
Deposit date:2020-03-16
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
6YB8
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BU of 6yb8 by Molmil
Human octameric PAICS in complex with CAIR and SAICAR
Descriptor: (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, ...
Authors:Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P.
Deposit date:2020-03-16
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
6T5J
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BU of 6t5j by Molmil
Structure of NUDT15 in complex with inhibitor TH1760
Descriptor: 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P.
Deposit date:2019-10-16
Release date:2020-07-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Development of a chemical probe against NUDT15.
Nat.Chem.Biol., 16, 2020
6S4A
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BU of 6s4a by Molmil
Structure of human MTHFD2 in complex with TH9028
Descriptor: (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2022-05-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4F
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BU of 6s4f by Molmil
Structure of human MTHFD2 in complex with TH9619
Descriptor: (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2023-04-12
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4E
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BU of 6s4e by Molmil
Structure of human MTHFD2 in complex with TH7299
Descriptor: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ...
Authors:Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2022-05-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6EHH
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BU of 6ehh by Molmil
Crystal structure of mouse MTH1 mutant L116M with inhibitor TH588
Descriptor: 7,8-dihydro-8-oxoguanine triphosphatase, COPPER (II) ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Gustafsson, R, Narwal, M, Jemth, A.-S, Almlof, I, Warpman Berglund, U, Helleday, T, Stenmark, P.
Deposit date:2017-09-13
Release date:2018-01-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
6FL4
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BU of 6fl4 by Molmil
A. thaliana NUDT1 in complex with 8-oxo-dGTP
Descriptor: 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Nudix hydrolase 1
Authors:Jemth, A.S, Scaletti-Hutchinson, E, Carter, M, Helleday, T, Stenmark, P.
Deposit date:2018-01-25
Release date:2019-02-06
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal Structure and Substrate Specificity of the 8-oxo-dGTP Hydrolase NUDT1 from Arabidopsis thaliana.
Biochemistry, 58, 2019
6QVG
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BU of 6qvg by Molmil
Human SHMT2 in complex with lometrexol
Descriptor: 5,10-DIDEAZATETRAHYDROFOLIC ACID, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Scaletti, E, Jemth, A.S, Helleday, T, Stenmark, P.
Deposit date:2019-03-01
Release date:2019-09-04
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs.
Febs Lett., 593, 2019
6QVL
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BU of 6qvl by Molmil
Human SHMT2 in complex with pemetrexed
Descriptor: CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Scaletti, E, Jemth, A.S, Helleday, T, Stenmark, P.
Deposit date:2019-03-03
Release date:2019-09-04
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs.
Febs Lett., 593, 2019
6QVO
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BU of 6qvo by Molmil
Crystal structure of human MTH1 in complex with N6-methyl-dAMP
Descriptor: 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE, ...
Authors:Scaletti, E, Vallin, K.S, Brautigam, L, Sarno, A, Warpman Berglund, U, Helleday, T, Stenmark, P, Jemth, A.S.
Deposit date:2019-03-04
Release date:2020-03-18
Last modified:2020-09-30
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:MutT homologue 1 (MTH1) removes N6-methyl-dATP from the dNTP pool.
J.Biol.Chem., 295, 2020
3CC6
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BU of 3cc6 by Molmil
Crystal structure of kinase domain of protein tyrosine kinase 2 beta (PTK2B)
Descriptor: GLYCEROL, MAGNESIUM ION, Protein tyrosine kinase 2 beta
Authors:Busam, R.D, Lehtio, L, Karlberg, T, Arrowsmith, C.H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Helleday, T, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Weigelt, J, Welin, M, Berglund, H, Structural Genomics Consortium (SGC)
Deposit date:2008-02-25
Release date:2008-03-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Protein Tyrosine Kinase 2 Beta (PTK2B) Kinase domain.
To be Published
3ZR0
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BU of 3zr0 by Molmil
Crystal structure of human MTH1 in complex with 8-oxo-dGMP
Descriptor: 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, SULFATE ION
Authors:Svensson, L.M, Jemth, A, Desroses, M, Loseva, O, Helleday, T, Hogbom, M, Stenmark, P.
Deposit date:2011-06-13
Release date:2011-07-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of Human Mth1 and the 8-Oxo-Dgmp Product Complex.
FEBS Lett., 585, 2011
3ZR1
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BU of 3zr1 by Molmil
Crystal structure of human MTH1
Descriptor: 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, SULFATE ION
Authors:Svensson, L.M, Jemth, A, Desroses, M, Loseva, O, Helleday, T, Hogbom, M, Stenmark, P.
Deposit date:2011-06-13
Release date:2011-07-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of Human Mth1 and the 8-Oxo-Dgmp Product Complex.
FEBS Lett., 585, 2011
3C49
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BU of 3c49 by Molmil
Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948
Descriptor: 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one, Poly(ADP-ribose) polymerase 3
Authors:Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Helleday, T, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC)
Deposit date:2008-01-29
Release date:2008-02-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009

 

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