8R7G
 
 | | Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 | | Descriptor: | 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide, Activin receptor type I | | Authors: | Williams, E.P, Cros, J, Ensan, D, Smil, D, Edwards, A.M, O'Meara, J.A, Fernandez-Cid, A, Isaac, M.B, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-11-24 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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6SZM
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-02 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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6T6D
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-18 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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7LWE
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-7629 | | Descriptor: | ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-01 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LWG
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | | Descriptor: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-01 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LWF
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-9320 | | Descriptor: | B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-01 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LZS
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-11029 | | Descriptor: | 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LZQ
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-4425 | | Descriptor: | B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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6UM8
 | | HIV Integrase in complex with Compound-14 | | Descriptor: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | | Authors: | Khan, J.A, Kish, K. | | Deposit date: | 2019-10-09 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors.
J.Med.Chem., 63, 2020
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8B07
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8CEV
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO1119 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-iodanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CER
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO494 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-naphthalen-1-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CEQ
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO427 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CES
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO500 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[2-(1~{H}-benzimidazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CET
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO507 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CGB
 | | Monkeypox virus VP39 in complex with SAH | | Descriptor: | Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Silhan, J, Klima, M, Skvara, P, Boura, E. | | Deposit date: | 2023-02-03 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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6A1C
 | | Crystal structure of the CK2a1-go289 complex | | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol, Casein kinase II subunit alpha, ... | | Authors: | Kinoshita, T, Tsuyuguchi, M. | | Deposit date: | 2018-06-07 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Cell-based screen identifies a new potent and highly selective CK2 inhibitor for modulation of circadian rhythms and cancer cell growth.
Sci Adv, 5, 2019
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5XI8
 | | Structure and function of the TPR domain | | Descriptor: | Beta-barrel assembly-enhancing protease | | Authors: | Tanaka, Y, Tsukazaki, T. | | Deposit date: | 2017-04-26 | | Release date: | 2017-10-18 | | Last modified: | 2017-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The TPR domain of BepA is required for productive interaction with substrate proteins and the beta-barrel assembly machinery complex.
Mol. Microbiol., 106, 2017
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5EAM
 | | Crystal structure of human WDR5 in complex with compound 9o | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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5EAP
 | | Crystal structure of human WDR5 in complex with compound 9e | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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5EAR
 | | Crystal structure of human WDR5 in complex with compound 9d | | Descriptor: | 1,2-ETHANEDIOL, N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide, SULFATE ION, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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1HSR
 | | BINDING MODE OF BENZHYDROXAMIC ACID TO ARTHROMYCES RAMOSUS PEROXIDASE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BENZHYDROXAMIC ACID, CALCIUM ION, ... | | Authors: | Fukuyama, K, Itakura, H. | | Deposit date: | 1997-07-01 | | Release date: | 1998-07-01 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Binding mode of benzhydroxamic acid to Arthromyces ramosus peroxidase shown by X-ray crystallographic analysis of the complex at 1.6 A resolution.
FEBS Lett., 412, 1997
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1GZA
 | | PEROXIDASE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | | Authors: | Fukuyama, K, Itakura, H. | | Deposit date: | 1996-11-13 | | Release date: | 1997-03-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Binding of iodide to Arthromyces ramosus peroxidase investigated with X-ray crystallographic analysis, 1H and 127I NMR spectroscopy, and steady-state kinetics.
J.Biol.Chem., 272, 1997
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6A9E
 | | Crystal structure of the N-terminal domain of Atg2 | | Descriptor: | Endolysin,Autophagy-related protein 2 | | Authors: | Osawa, T, Noda, N.N. | | Deposit date: | 2018-07-13 | | Release date: | 2019-03-20 | | Last modified: | 2019-04-17 | | Method: | X-RAY DIFFRACTION (3.205 Å) | | Cite: | Atg2 mediates direct lipid transfer between membranes for autophagosome formation.
Nat. Struct. Mol. Biol., 26, 2019
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6A9J
 | | Crystal structure of the PE-bound N-terminal domain of Atg2 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Endolysin,Autophagy-related protein 2 | | Authors: | Osawa, T, Noda, N.N. | | Deposit date: | 2018-07-13 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Atg2 mediates direct lipid transfer between membranes for autophagosome formation.
Nat. Struct. Mol. Biol., 26, 2019
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