7URQ
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5EGM
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![BU of 5egm by Molmil](/molmil-images/mine/5egm) | Development of a novel tricyclic class of potent and selective FIXa inhibitors | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide, Coagulation factor IX, ... | Authors: | Meng, D, Andre, P, Bateman, T.J, Berger, R, Chen, Y, Desai, K, Dewnani, S, Ellsworth, K, Feng, D, Geissler, W.M, Guo, L, Hruza, A, Jian, T, Li, H, Parker, D.L, Reichert, P, Sherer, E.C, Smith, C.J, Sonatore, L.M, Tschirret-Guth, R, Wu, J, Xu, J, Zhang, T, Campeau, L, Orr, R, Poirier, M, McCabe-Dunn, j, Araki, K, Nishimura, T, Sakurada, I, Hirabayashi, T, Wood, H.B. | Deposit date: | 2015-10-27 | Release date: | 2015-11-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.841 Å) | Cite: | Development of a novel tricyclic class of potent and selective FIXa inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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6VG0
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![BU of 6vg0 by Molmil](/molmil-images/mine/6vg0) | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-07 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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6VEI
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![BU of 6vei by Molmil](/molmil-images/mine/6vei) | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-02 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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6VEB
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![BU of 6veb by Molmil](/molmil-images/mine/6veb) | Precorrin-2-bound S128A S. typhimurium siroheme synthase | Descriptor: | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 2,18-tetrayl]tetrapropanoic acid, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-12-31 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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6VFZ
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![BU of 6vfz by Molmil](/molmil-images/mine/6vfz) | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-07 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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2OYS
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![BU of 2oys by Molmil](/molmil-images/mine/2oys) | Crystal Structure of SP1951 protein from Streptococcus pneumoniae in complex with FMN, Northeast Structural Genomics Target SpR27 | Descriptor: | 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, Hypothetical protein SP1951 | Authors: | Forouhar, F, Lee, I, Vorobiev, S.M, Janjua, H, Satterwhite, R, Liu, J, Xiao, R, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2007-02-22 | Release date: | 2007-03-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Functional insights from structural genomics. J.Struct.Funct.Genom., 8, 2007
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3WX6
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![BU of 3wx6 by Molmil](/molmil-images/mine/3wx6) | |
1QZ4
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![BU of 1qz4 by Molmil](/molmil-images/mine/1qz4) | |
5CD3
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![BU of 5cd3 by Molmil](/molmil-images/mine/5cd3) | Structure of immature VRC01-class antibody DRVIA7 | Descriptor: | DRVIA7 Heavy Chain, DRVIA7 Light Chain | Authors: | Kong, L, Wilson, I.A. | Deposit date: | 2015-07-02 | Release date: | 2016-04-06 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Key gp120 Glycans Pose Roadblocks to the Rapid Development of VRC01-Class Antibodies in an HIV-1-Infected Chinese Donor. Immunity, 44, 2016
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8HLK
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![BU of 8hlk by Molmil](/molmil-images/mine/8hlk) | Structure of McyB-C1A1 complexed with L-Leu and AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, LEUCINE, Microcystin synthetase B (Fragment) | Authors: | Peng, Y.J. | Deposit date: | 2022-11-30 | Release date: | 2023-12-13 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Modular catalytic activity of nonribosomal peptide synthetases depends on the dynamic interaction between adenylation and condensation domains. Structure, 32, 2024
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4R0M
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![BU of 4r0m by Molmil](/molmil-images/mine/4r0m) | Structure of McyG A-PCP complexed with phenylalanyl-adenylate | Descriptor: | ADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE], McyG protein | Authors: | Tan, X.F, Dai, Y.N, Zhou, K, Jiang, Y.L, Ren, Y.M, Chen, Y.X, Zhou, C.Z. | Deposit date: | 2014-08-01 | Release date: | 2015-04-15 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure of the adenylation-peptidyl carrier protein didomain of the Microcystis aeruginosa microcystin synthetase McyG. Acta Crystallogr.,Sect.D, 71, 2015
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6CPT
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![BU of 6cpt by Molmil](/molmil-images/mine/6cpt) | crystal structure of yeast caPDE2 in complex with IBMX | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, Phosphodiesterase, ... | Authors: | Ke, h, Wang, Y. | Deposit date: | 2018-03-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions. Biochemistry, 57, 2018
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8TSB
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![BU of 8tsb by Molmil](/molmil-images/mine/8tsb) | Human PI3K p85alpha/p110alpha bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TSA
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![BU of 8tsa by Molmil](/molmil-images/mine/8tsa) | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TS8
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![BU of 8ts8 by Molmil](/molmil-images/mine/8ts8) | p85alpha/p110alpha heterodimer H1047R mutant | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TSD
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![BU of 8tsd by Molmil](/molmil-images/mine/8tsd) | Human PI3K p85alpha/p110alpha bound to RLY-2608 | Descriptor: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TS7
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![BU of 8ts7 by Molmil](/molmil-images/mine/8ts7) | Human PI3K p85alpha/p110alpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TS9
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![BU of 8ts9 by Molmil](/molmil-images/mine/8ts9) | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TSC
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![BU of 8tsc by Molmil](/molmil-images/mine/8tsc) | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | Descriptor: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.62 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8IJS
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![BU of 8ijs by Molmil](/molmil-images/mine/8ijs) | anti-VEGF nanobody mutant | Descriptor: | ZINC ION, anti-VEGF nanobody | Authors: | Qian, F, Zhu, S.Q. | Deposit date: | 2023-02-28 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Polymorphic nanobody crystals as long-acting intravitreal therapy for wet age-related macular degeneration. Bioeng Transl Med, 8, 2023
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4XSP
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![BU of 4xsp by Molmil](/molmil-images/mine/4xsp) | Crystal structure of Anabaena Alr3699/HepE in complex with UDP | Descriptor: | Alr3699 protein, GLYCEROL, URIDINE-5'-DIPHOSPHATE | Authors: | Wang, X.P, Dai, Y.N, Jiang, Y.L, Cheng, W, Chen, Y.X, Zhou, C.Z. | Deposit date: | 2015-01-22 | Release date: | 2016-01-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural and enzymatic analyses of a glucosyltransferase Alr3699/HepE involved in Anabaena heterocyst envelop polysaccharide biosynthesis Glycobiology, 26, 2016
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8IIU
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![BU of 8iiu by Molmil](/molmil-images/mine/8iiu) | anti-VEGF nanobody | Descriptor: | SULFATE ION, anti-VEGF nanobody | Authors: | Qian, F, Zhu, S.Q. | Deposit date: | 2023-02-24 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Polymorphic nanobody crystals as long-acting intravitreal therapy for wet age-related macular degeneration. Bioeng Transl Med, 8, 2023
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8IJZ
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![BU of 8ijz by Molmil](/molmil-images/mine/8ijz) | anti-VEGF mutant | Descriptor: | anti-VEGF nanobody | Authors: | Qian, F, Zhu, S.Q. | Deposit date: | 2023-02-28 | Release date: | 2023-12-27 | Method: | ELECTRON CRYSTALLOGRAPHY (2.1 Å) | Cite: | Polymorphic nanobody crystals as long-acting intravitreal therapy for wet age-related macular degeneration. Bioeng Transl Med, 8, 2023
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4XSR
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![BU of 4xsr by Molmil](/molmil-images/mine/4xsr) | Crystal structure of Anabaena Alr3699/HepE in complex with UDP-glucose | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Alr3699 protein, SULFATE ION, ... | Authors: | Wang, X.P, Dai, Y.N, Jiang, Y.L, Cheng, W, Chen, Y.X, Zhou, C.Z. | Deposit date: | 2015-01-22 | Release date: | 2016-01-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structural and enzymatic analyses of a glucosyltransferase Alr3699/HepE involved in Anabaena heterocyst envelop polysaccharide biosynthesis Glycobiology, 26, 2016
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