6AX9
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![BU of 6ax9 by Molmil](/molmil-images/mine/6ax9) | F95N Epi-isozizaene synthase | Descriptor: | Epi-isozizaene synthase, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ... | Authors: | Blank, P.N, Barrow, G.H, Christianson, D.W. | Deposit date: | 2017-09-06 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.403 Å) | Cite: | Substitution of Aromatic Residues with Polar Residues in the Active Site Pocket of epi-Isozizaene Synthase Leads to the Generation of New Cyclic Sesquiterpenes. Biochemistry, 56, 2017
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8FM0
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![BU of 8fm0 by Molmil](/molmil-images/mine/8fm0) | HIV-1 gp120 complex with CJF-III-214 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM4
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![BU of 8fm4 by Molmil](/molmil-images/mine/8fm4) | HIV-1 gp120 complex with CJF-IV-047 | Descriptor: | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120 | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8DLY
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![BU of 8dly by Molmil](/molmil-images/mine/8dly) | Cryo-EM structure of SARS-CoV-2 Epsilon (B.1.429) spike protein in complex with VH ab6 (focused refinement of NTD and VH ab6) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, VH ab6 | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Subramaniam, S. | Deposit date: | 2022-07-08 | Release date: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | SARS-CoV-2 variants of concern: spike protein mutational analysis and epitope for broad neutralization. Nat Commun, 13, 2022
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8DM0
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![BU of 8dm0 by Molmil](/molmil-images/mine/8dm0) | Cryo-EM structure of SARS-CoV-2 D614G spike protein in complex with VH ab6 (focused refinement of NTD and VH ab6) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, VH ab6 | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Subramaniam, S. | Deposit date: | 2022-07-08 | Release date: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (3.21 Å) | Cite: | SARS-CoV-2 variants of concern: spike protein mutational analysis and epitope for broad neutralization. Nat Commun, 13, 2022
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6RCV
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![BU of 6rcv by Molmil](/molmil-images/mine/6rcv) | PfRH5 bound to monoclonal antibodies R5.011 and R5.016 | Descriptor: | R5.011 heavy chain, R5.011 light chain, R5.016 heavy chain, ... | Authors: | Alanine, D.W.G, Draper, S.J, Higgins, M.K. | Deposit date: | 2019-04-11 | Release date: | 2019-06-26 | Last modified: | 2019-07-10 | Method: | X-RAY DIFFRACTION (3.582 Å) | Cite: | Human Antibodies that Slow Erythrocyte Invasion Potentiate Malaria-Neutralizing Antibodies. Cell, 178, 2019
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8FLZ
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![BU of 8flz by Molmil](/molmil-images/mine/8flz) | HIV-1 gp120 complex with CJF-III-049-S | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8DLQ
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![BU of 8dlq by Molmil](/molmil-images/mine/8dlq) | Cryo-EM structure of SARS-CoV-2 Gamma (P.1) spike protein in complex with human ACE2 (focused refinement of RBD and ACE2) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Subramaniam, S. | Deposit date: | 2022-07-08 | Release date: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | SARS-CoV-2 variants of concern: spike protein mutational analysis and epitope for broad neutralization. Nat Commun, 13, 2022
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8FM5
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![BU of 8fm5 by Molmil](/molmil-images/mine/8fm5) | HIV-1 gp120 complex with DY-III-065 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, Envelope glycoprotein gp120 | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM7
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![BU of 8fm7 by Molmil](/molmil-images/mine/8fm7) | HIV-1 gp120 complex with CJF-III-192 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FLY
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![BU of 8fly by Molmil](/molmil-images/mine/8fly) | HIV-1 gp120 complex with BNM-III-170 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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6T8W
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![BU of 6t8w by Molmil](/molmil-images/mine/6t8w) | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | Descriptor: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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8FM2
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![BU of 8fm2 by Molmil](/molmil-images/mine/8fm2) | HIV-1 gp120 complex with CJF-III-289 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, IMIDAZOLE, ... | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM3
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![BU of 8fm3 by Molmil](/molmil-images/mine/8fm3) | HIV-1 gp120 complex with CJF-III-288 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM8
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![BU of 8fm8 by Molmil](/molmil-images/mine/8fm8) | HIV-1 gp120 complex with CJF-IV-046 | Descriptor: | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FVR
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![BU of 8fvr by Molmil](/molmil-images/mine/8fvr) | CryoEM structure of E.coli transcription elongation complex | Descriptor: | DNA (53-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | Authors: | Duan, W, Serganov, A. | Deposit date: | 2023-01-19 | Release date: | 2023-04-05 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.42 Å) | Cite: | Control of transcription elongation and DNA repair by alarmone ppGpp. Nat.Struct.Mol.Biol., 30, 2023
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8FVW
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![BU of 8fvw by Molmil](/molmil-images/mine/8fvw) | |
6UHY
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![BU of 6uhy by Molmil](/molmil-images/mine/6uhy) | WDR5 in complex with Myc site fragment inhibitor | Descriptor: | 1-cyclohexyl-1H-benzimidazole-5-carboxylic acid, WDR5 | Authors: | Wang, F, Fesik, S.W. | Deposit date: | 2019-09-29 | Release date: | 2020-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
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7AHJ
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![BU of 7ahj by Molmil](/molmil-images/mine/7ahj) | Crystal structure of PPARgamma V290M mutant ligand binding domain in complex with farglitazar | Descriptor: | 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID, Peroxisome proliferator-activated receptor gamma | Authors: | Schoenmakers, E, Schwabe, B.T.W, Fairall, L, Chatterjee, K, Schwabe, J.W.R. | Deposit date: | 2020-09-24 | Release date: | 2020-10-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of PPARgamma V290M mutant ligand binding domain in complex with farglitazar To Be Published
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5NGN
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![BU of 5ngn by Molmil](/molmil-images/mine/5ngn) | Lybatide 2, a cystine-rich peptide from Lycium barbarum | Descriptor: | ACETONITRILE, GLYCEROL, TETRAETHYLENE GLYCOL, ... | Authors: | Lei, J, Tan, W.L, Sakai, N, Hilgenfeld, R. | Deposit date: | 2017-03-18 | Release date: | 2017-07-26 | Last modified: | 2018-04-11 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Lybatides from Lycium barbarum Contain An Unusual Cystine-stapled Helical Peptide Scaffold. Sci Rep, 7, 2017
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6TEP
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![BU of 6tep by Molmil](/molmil-images/mine/6tep) | Crystal structure of a galactokinase from Bifidobacterium infantis in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Keenan, T, Parmeggiani, F, Fontenelle, C.Q, Malassis, J, Vendeville, J, Offen, W.A, Both, P, Huang, K, Marchesi, A, Heyam, A, Young, C, Charnock, S, Davies, G.J, Linclau, B, Flitsch, S.L, Fascione, M.A. | Deposit date: | 2019-11-12 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides. Cell Chem Biol, 27, 2020
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6T8U
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![BU of 6t8u by Molmil](/molmil-images/mine/6t8u) | Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine | Descriptor: | 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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6UHZ
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![BU of 6uhz by Molmil](/molmil-images/mine/6uhz) | WDR5 in complex with Myc site fragment inhibitor | Descriptor: | 1-cyclohexyl-1H-benzotriazole-5-carboxylic acid, WDR5 | Authors: | Wang, F, Fesik, S.w. | Deposit date: | 2019-09-29 | Release date: | 2020-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.258 Å) | Cite: | Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020
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3OW4
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![BU of 3ow4 by Molmil](/molmil-images/mine/3ow4) | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | Descriptor: | (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, GSK 3 beta peptide, RAC-alpha serine/threonine-protein kinase | Authors: | Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J. | Deposit date: | 2010-09-17 | Release date: | 2010-11-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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5M8R
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![BU of 5m8r by Molmil](/molmil-images/mine/5m8r) | Crystal structure of human tyrosinase related protein 1 (T391V-R374S-Y362F) in complex with mimosine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lai, X, Soler-Lopez, M, Wichers, H.J, Dijkstra, B.W. | Deposit date: | 2016-10-29 | Release date: | 2017-07-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of Human Tyrosinase Related Protein 1 Reveals a Binuclear Zinc Active Site Important for Melanogenesis. Angew. Chem. Int. Ed. Engl., 56, 2017
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