6US2
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![BU of 6us2 by Molmil](/molmil-images/mine/6us2) | MTH1 in complex with compound 5 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide | Authors: | Newby, Z.E.R, Lansdon, E.B. | Deposit date: | 2019-10-24 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.80012655 Å) | Cite: | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation. Acs Med.Chem.Lett., 11, 2020
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6US3
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![BU of 6us3 by Molmil](/molmil-images/mine/6us3) | MTH1 in complex with compound 4 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide | Authors: | Newby, Z.E.R, Lansdon, E.B. | Deposit date: | 2019-10-24 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47028923 Å) | Cite: | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation. Acs Med.Chem.Lett., 11, 2020
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6US4
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![BU of 6us4 by Molmil](/molmil-images/mine/6us4) | MTH1 in complex with compound 32 | Descriptor: | 5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Newby, Z.E.R, Lansdon, E.B. | Deposit date: | 2019-10-24 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95032907 Å) | Cite: | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation. Acs Med.Chem.Lett., 11, 2020
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5T7F
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![BU of 5t7f by Molmil](/molmil-images/mine/5t7f) | PI3Kdelta in complex with the inhibitor GS-643624 | Descriptor: | 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J.R, Villasenor, A. | Deposit date: | 2016-09-04 | Release date: | 2016-12-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd To Be Published
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5T8I
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![BU of 5t8i by Molmil](/molmil-images/mine/5t8i) | PI3Kdelta in complex with the inhibitor GS-9901 | Descriptor: | 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J.R, Villasenor, A. | Deposit date: | 2016-09-07 | Release date: | 2016-12-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd To Be Published
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5VF2
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![BU of 5vf2 by Molmil](/molmil-images/mine/5vf2) | scFv 2D10 re-refined as a complex with trehalose replacing the original alpha-1,6-mannobiose | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, UNKNOWN ATOM OR ION, ... | Authors: | Porebski, P.J, Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | Deposit date: | 2017-04-06 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Detect, correct, retract: How to manage incorrect structural models. FEBS J., 285, 2018
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6WYS
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![BU of 6wys by Molmil](/molmil-images/mine/6wys) | Lon protease proteolytic domain | Descriptor: | Lon protease homolog, mitochondrial, SULFATE ION | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2020-05-13 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.229 Å) | Cite: | Structure-Based Design of Selective LONP1 Inhibitors for Probing In Vitro Biology. J.Med.Chem., 64, 2021
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6WZV
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![BU of 6wzv by Molmil](/molmil-images/mine/6wzv) | Lon protease proteolytic domain | Descriptor: | Lon protease homolog, mitochondrial, N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide, ... | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2020-05-14 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structure-Based Design of Selective LONP1 Inhibitors for Probing In Vitro Biology. J.Med.Chem., 64, 2021
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6X27
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![BU of 6x27 by Molmil](/molmil-images/mine/6x27) | |
6X1M
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![BU of 6x1m by Molmil](/molmil-images/mine/6x1m) | |
4QEO
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![BU of 4qeo by Molmil](/molmil-images/mine/4qeo) | crystal structure of KRYPTONITE in complex with mCHH DNA, H3(1-15) peptide and SAH | Descriptor: | DNA 5'-ACTGATGAGTACCAT-3', DNA 5'-GGTACT(5CM)ATCAGTAT-3', Histone H3, ... | Authors: | Du, J, Li, S, Patel, D.J. | Deposit date: | 2014-05-17 | Release date: | 2014-07-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanism of DNA Methylation-Directed Histone Methylation by KRYPTONITE. Mol.Cell, 55, 2014
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3RCZ
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![BU of 3rcz by Molmil](/molmil-images/mine/3rcz) | Rad60 SLD2 Ubc9 Complex | Descriptor: | DNA repair protein rad60, SUMO-conjugating enzyme ubc9 | Authors: | Perry, J.J.P, Arvai, A.S, Tainer, J.A. | Deposit date: | 2011-03-31 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | DNA repair and global sumoylation are regulated by distinct Ubc9 noncovalent complexes. Mol.Cell.Biol., 31, 2011
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3RD2
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![BU of 3rd2 by Molmil](/molmil-images/mine/3rd2) | NIP45 SUMO-like Domain 2 | Descriptor: | NFATC2-interacting protein | Authors: | Perry, J.J.P, Arvai, A.S, Tainer, J.A. | Deposit date: | 2011-03-31 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | DNA repair and global sumoylation are regulated by distinct Ubc9 noncovalent complexes. Mol.Cell.Biol., 31, 2011
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4ONJ
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![BU of 4onj by Molmil](/molmil-images/mine/4onj) | Crystal structure of the catalytic domain of ntDRM | Descriptor: | DNA methyltransferase, SINEFUNGIN | Authors: | Du, J, Patel, D.J. | Deposit date: | 2014-01-28 | Release date: | 2014-06-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.807 Å) | Cite: | Molecular Mechanism of Action of Plant DRM De Novo DNA Methyltransferases. Cell(Cambridge,Mass.), 157, 2014
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4ONQ
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![BU of 4onq by Molmil](/molmil-images/mine/4onq) | |
4QEN
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![BU of 4qen by Molmil](/molmil-images/mine/4qen) | crystal structure of KRYPTONITE in complex with mCHH DNA and SAH | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*AP*TP*GP*AP*GP*TP*AP*CP*CP*AP*T)-3'), DNA (5'-D(*GP*GP*TP*AP*CP*TP*(5CM)P*AP*TP*CP*AP*GP*TP*AP*T)-3'), Histone-lysine N-methyltransferase, ... | Authors: | Du, J, Li, S, Patel, D.J. | Deposit date: | 2014-05-17 | Release date: | 2014-07-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Mechanism of DNA Methylation-Directed Histone Methylation by KRYPTONITE. Mol.Cell, 55, 2014
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4QEP
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![BU of 4qep by Molmil](/molmil-images/mine/4qep) | crystal structure of KRYPTONITE in complex with mCHG DNA and SAH | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*CP*TP*GP*AP*GP*TP*AP*CP*CP*AP*T)-3'), DNA (5'-D(*GP*GP*TP*AP*CP*TP*(5CM)P*AP*GP*CP*AP*GP*TP*AP*T)-3'), Histone-lysine N-methyltransferase, ... | Authors: | Du, J, Li, S, Patel, D.J. | Deposit date: | 2014-05-17 | Release date: | 2014-07-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Mechanism of DNA Methylation-Directed Histone Methylation by KRYPTONITE. Mol.Cell, 55, 2014
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4E8U
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![BU of 4e8u by Molmil](/molmil-images/mine/4e8u) | |
4FT4
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![BU of 4ft4 by Molmil](/molmil-images/mine/4ft4) | |
4DTX
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![BU of 4dtx by Molmil](/molmil-images/mine/4dtx) | RB69 DNA Polymerase Ternary Complex with dTTP Opposite an Abasic Site and ddC/dG as the Penultimate Base-pair | Descriptor: | CALCIUM ION, DNA polymerase, DNA primer, ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2012-02-21 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA. Biochemistry, 51, 2012
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4DTM
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![BU of 4dtm by Molmil](/molmil-images/mine/4dtm) | RB69 DNA Polymerase Ternary Complex with dCTP Opposite an Abasic Site and ddG/dC as the Penultimate Base-pair | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase, ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2012-02-21 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA. Biochemistry, 51, 2012
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4DTP
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![BU of 4dtp by Molmil](/molmil-images/mine/4dtp) | RB69 DNA Polymerase Ternary Complex with dGTP Opposite an Abasic Site and ddA/dT as the Penultimate Base-pair | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase, ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2012-02-21 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA. Biochemistry, 51, 2012
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4DTO
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![BU of 4dto by Molmil](/molmil-images/mine/4dto) | RB69 DNA Polymerase Ternary Complex with dCTP Opposite an Abasic Site and ddA/dT as the Penultimate Base-pair | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase, ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2012-02-21 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA. Biochemistry, 51, 2012
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4DTR
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![BU of 4dtr by Molmil](/molmil-images/mine/4dtr) | RB69 DNA Polymerase Ternary Complex with dATP Opposite an Abasic Site and ddC/dG as the Penultimate Base-pair | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase, ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2012-02-21 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA. Biochemistry, 51, 2012
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4DTS
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![BU of 4dts by Molmil](/molmil-images/mine/4dts) | RB69 DNA Polymerase Ternary Complex with dCTP Opposite an Abasic Site and ddC/dG as the Penultimate Base-pair | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase, ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2012-02-21 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA. Biochemistry, 51, 2012
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