6E1A
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![BU of 6e1a by Molmil](/molmil-images/mine/6e1a) | Menin bound to M-89 | Descriptor: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate, Menin, praseodymium triacetate | Authors: | Stuckey, J.A. | Deposit date: | 2018-07-09 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction. J.Med.Chem., 62, 2019
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3TZ3
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![BU of 3tz3 by Molmil](/molmil-images/mine/3tz3) | Crystal Structure of the humanized carboxyltransferase domain of yeast Acetyl-coA caroxylase in complex with compound 2 | Descriptor: | 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline, Acetyl-CoA carboxylase | Authors: | Rajamohan, F, Marr, E, Reyes, A, Landro, J.A, Anderson, M.D, Corbett, J.W, Dirico, K.J, Harwood, J.H, Tu, M, Vajdos, F.F. | Deposit date: | 2011-09-26 | Release date: | 2011-10-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided Inhibitor Design for Human Acetyl-coenzyme A Carboxylase by Interspecies Active Site Conversion. J.Biol.Chem., 286, 2011
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5RLF
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![BU of 5rlf by Molmil](/molmil-images/mine/5rlf) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991 | Descriptor: | Helicase, N-(2-methoxy-5-methylphenyl)glycinamide, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.235 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RLU
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![BU of 5rlu by Molmil](/molmil-images/mine/5rlu) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722 | Descriptor: | 2-(thiophen-2-yl)-1H-imidazole, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.347 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RME
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![BU of 5rme by Molmil](/molmil-images/mine/5rme) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434 | Descriptor: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RYO
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![BU of 5ryo by Molmil](/molmil-images/mine/5ryo) | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z136583524 | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | EPB41L3 PanDDA analysis group deposition To Be Published
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5RYX
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![BU of 5ryx by Molmil](/molmil-images/mine/5ryx) | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2234920345 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Isoform 2 of Band 4.1-like protein 3, ... | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | EPB41L3 PanDDA analysis group deposition To Be Published
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5RZE
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![BU of 5rze by Molmil](/molmil-images/mine/5rze) | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434786 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Isoform 2 of Band 4.1-like protein 3, ... | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | EPB41L3 PanDDA analysis group deposition To Be Published
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5RZX
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![BU of 5rzx by Molmil](/molmil-images/mine/5rzx) | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434814 | Descriptor: | 1,2-ETHANEDIOL, 3-(diethylamino)phenol, DIMETHYL SULFOXIDE, ... | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | EPB41L3 PanDDA analysis group deposition To Be Published
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5R5U
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![BU of 5r5u by Molmil](/molmil-images/mine/5r5u) | PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z1545312521 | Descriptor: | (2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide, Tenascin C (Hexabrachion), isoform CRA_a | Authors: | Coker, J.A, Bezerra, G.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Yue, W.W, Marsden, B.D. | Deposit date: | 2020-02-28 | Release date: | 2020-10-28 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | PanDDA analysis group deposition To Be Published
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3U29
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![BU of 3u29 by Molmil](/molmil-images/mine/3u29) | Crystal Structure of a KGD Collagen Mimetic Peptide at 2.0 A | Descriptor: | collagen mimetic peptide | Authors: | Fallas, J.A, Dong, J, Miller, M.D, Tao, Y.J, Hartgerink, J.D. | Deposit date: | 2011-10-02 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into charge pair interactions in triple helical collagen-like proteins. J.Biol.Chem., 287, 2012
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1OVG
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![BU of 1ovg by Molmil](/molmil-images/mine/1ovg) | M64V PNP +MePdr | Descriptor: | 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE, PHOSPHATE ION, Purine nucleoside phosphorylase | Authors: | Ealick, S.E, Bennett, E.M, Anand, R, Secrist, J.A, Parker, P.W, Hassan, A.E, Allan, P.W, McPherson, D.T, Sorscher, E.J. | Deposit date: | 2003-03-26 | Release date: | 2004-02-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Designer gene therapy using an Escherichia coli purine nucleoside phosphorylase/prodrug system. Chem.Biol., 10, 2003
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3TK2
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![BU of 3tk2 by Molmil](/molmil-images/mine/3tk2) | |
5RZ8
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![BU of 5rz8 by Molmil](/molmil-images/mine/5rz8) | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1263714198 | Descriptor: | 1,2-ETHANEDIOL, 1-[(1,2-oxazol-3-yl)methyl]piperazine, DIMETHYL SULFOXIDE, ... | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | EPB41L3 PanDDA analysis group deposition To Be Published
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5RZO
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![BU of 5rzo by Molmil](/molmil-images/mine/5rzo) | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434925 | Descriptor: | 1,2-ETHANEDIOL, 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine, DIMETHYL SULFOXIDE, ... | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | EPB41L3 PanDDA analysis group deposition To Be Published
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3TNW
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![BU of 3tnw by Molmil](/molmil-images/mine/3tnw) | Structure of CDK2/cyclin A in complex with CAN508 | Descriptor: | 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Baumli, S, Hole, A.J, Endicott, J.A. | Deposit date: | 2011-09-02 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508. Acs Chem.Biol., 7, 2012
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3U4R
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![BU of 3u4r by Molmil](/molmil-images/mine/3u4r) | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, RNA-directed RNA polymerase | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannagrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | Deposit date: | 2011-10-10 | Release date: | 2011-12-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides. Bioorg.Med.Chem.Lett., 22, 2012
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1O93
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![BU of 1o93 by Molmil](/molmil-images/mine/1o93) | Methionine Adenosyltransferase complexed with ATP and a L-methionine analogue | Descriptor: | (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Gonzalez, B, Pajares, M.A, Hermoso, J.A, Sanz-Aparicio, J. | Deposit date: | 2002-12-10 | Release date: | 2003-08-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.49 Å) | Cite: | Crystal Structures of Methionine Adenosyltransferase Complexed with Substrates and Products Reveal the Methionine-ATP Recognition and Give Insights Into the Catalytic Mechanism J.Mol.Biol., 331, 2003
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5RLG
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![BU of 5rlg by Molmil](/molmil-images/mine/5rlg) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19739650 | Descriptor: | (2S)-2-(4-cyanophenoxy)propanamide, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5R60
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![BU of 5r60 by Molmil](/molmil-images/mine/5r60) | PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z19735067 | Descriptor: | 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one, Tenascin C (Hexabrachion), isoform CRA_a | Authors: | Coker, J.A, Bezerra, G.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Yue, W.W, Marsden, B.D. | Deposit date: | 2020-02-28 | Release date: | 2020-10-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5RLR
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![BU of 5rlr by Molmil](/molmil-images/mine/5rlr) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z822382694 | Descriptor: | (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RM4
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![BU of 5rm4 by Molmil](/molmil-images/mine/5rm4) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1639162606 | Descriptor: | 2-fluoro-N,3-dimethylbenzene-1-sulfonamide, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RMJ
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![BU of 5rmj by Molmil](/molmil-images/mine/5rmj) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z68299550 | Descriptor: | 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, Helicase, PHOSPHATE ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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1PIW
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![BU of 1piw by Molmil](/molmil-images/mine/1piw) | APO AND HOLO STRUCTURES OF AN NADP(H)-DEPENDENT CINNAMYL ALCOHOL DEHYDROGENASE FROM SACCHAROMYCES CEREVISIAE | Descriptor: | Hypothetical zinc-type alcohol dehydrogenase-like protein in PRE5-FET4 intergenic region, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ZINC ION | Authors: | Valencia, E, Larroy, C, Ochoa, W.F, Pares, X, Fita, I, Biosca, J.A. | Deposit date: | 2003-05-30 | Release date: | 2004-08-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Apo and Holo Structures of an NADP(H)-dependent Cinnamyl Alcohol Dehydrogenase from Saccharomyces cerevisiae J.Mol.Biol., 341, 2004
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3UAP
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![BU of 3uap by Molmil](/molmil-images/mine/3uap) | Crystal structure of glutathione transferase (TARGET EFI-501774) from methylococcus capsulatus str. bath | Descriptor: | GLYCEROL, Glutathione S-transferase | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Zencheck, W.D, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2011-10-21 | Release date: | 2011-11-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of Glutathione S-Transferase from Methylococcus Capsulatus To be Published
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