5DLK
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![BU of 5dlk by Molmil](/molmil-images/mine/5dlk) | The crystal structure of CT mutant | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, TqaA | Authors: | Zhang, J.R, Tang, Y, Zhou, J.H. | Deposit date: | 2015-09-06 | Release date: | 2016-09-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of nonribosomal peptide macrocyclization in fungi Nat.Chem.Biol., 12, 2016
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1OMY
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![BU of 1omy by Molmil](/molmil-images/mine/1omy) | Crystal Structure of a Recombinant alpha-insect Toxin BmKaIT1 from the scorpion Buthus martensii Karsch | Descriptor: | ACETIC ACID, Alpha-neurotoxin TX12, CHLORIDE ION | Authors: | Huang, Y, Huang, Q, Chen, H, Tang, Y, Miyake, H, Kusunoki, M. | Deposit date: | 2003-02-26 | Release date: | 2003-09-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallization and preliminary crystallographic study of rBmKalphaIT1, a recombinant alpha-insect toxin from the scorpion Buthus martensii Karsch. Acta Crystallogr.,Sect.D, 59, 2003
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1OX1
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![BU of 1ox1 by Molmil](/molmil-images/mine/1ox1) | crystal structure of the bovine trypsin complex with a synthetic 11 peptide inhibitor | Descriptor: | 11-mer peptide, CALCIUM ION, Trypsinogen, ... | Authors: | Wu, G, Huang, Y, Zhu, G, Huang, Q, Tang, Y, Miyake, H, Kusunoki, M. | Deposit date: | 2003-03-31 | Release date: | 2004-05-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | crystal structure of the bovine trypsin complex with a synthetic 11 peptide inhibitor To be published
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3B6Z
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![BU of 3b6z by Molmil](/molmil-images/mine/3b6z) | Lovastatin polyketide enoyl reductase (LovC) complexed with 2'-phosphoadenosyl isomer of crotonoyl-CoA | Descriptor: | Enoyl reductase, GLYCEROL, S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C. | Deposit date: | 2007-10-29 | Release date: | 2008-09-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis. Proc.Natl.Acad.Sci.USA, 109, 2012
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3B70
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![BU of 3b70 by Molmil](/molmil-images/mine/3b70) | Crystal structure of Aspergillus terreus trans-acting lovastatin polyketide enoyl reductase (LovC) with bound NADP | Descriptor: | Enoyl reductase, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C. | Deposit date: | 2007-10-29 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis. Proc.Natl.Acad.Sci.USA, 109, 2012
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1SMF
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![BU of 1smf by Molmil](/molmil-images/mine/1smf) | Studies on an artificial trypsin inhibitor peptide derived from the mung bean inhibitor | Descriptor: | BOWMAN-BIRK TYPE TRYPSIN INHIBITOR, CALCIUM ION, TRYPSIN | Authors: | Huang, Q, Li, Y, Zhang, S, Liu, S, Tang, Y, Qi, C. | Deposit date: | 1992-10-24 | Release date: | 1994-07-31 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Studies on an artificial trypsin inhibitor peptide derived from the mung bean trypsin inhibitor: chemical synthesis, refolding, and crystallographic analysis of its complex with trypsin. J.Biochem.(Tokyo), 116, 1994
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1JIR
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![BU of 1jir by Molmil](/molmil-images/mine/1jir) | Crystal Structure of Trypsin Complex with Amylamine in Cyclohexane | Descriptor: | AMYLAMINE, CALCIUM ION, SULFATE ION, ... | Authors: | Wu, G, Zhu, G, Huang, Q, Qian, M, Tang, Y. | Deposit date: | 2001-07-02 | Release date: | 2001-07-18 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of beta-Trypsin Complex with Amylamine in Cyclohexane To be Published
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4Z1S
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![BU of 4z1s by Molmil](/molmil-images/mine/4z1s) | Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold | Descriptor: | 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine, Bromodomain-containing protein 4 | Authors: | Setser, J.W, Poy, F, Tang, Y, Bellon, S.F. | Deposit date: | 2015-03-27 | Release date: | 2015-04-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains. Acs Med.Chem.Lett., 7, 2016
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1L5J
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![BU of 1l5j by Molmil](/molmil-images/mine/1l5j) | CRYSTAL STRUCTURE OF E. COLI ACONITASE B. | Descriptor: | ACONITATE ION, Aconitate hydratase 2, FE3-S4 CLUSTER | Authors: | Williams, C.H, Stillman, T.J, Barynin, V.V, Sedelnikova, S.E, Tang, Y, Green, J, Guest, J.R, Artymiuk, P.J. | Deposit date: | 2002-03-07 | Release date: | 2002-06-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | E. coli aconitase B structure reveals a HEAT-like domain with implications for protein-protein recognition. Nat.Struct.Biol., 9, 2002
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3HLB
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![BU of 3hlb by Molmil](/molmil-images/mine/3hlb) | Simvastatin Synthase (LovD) from Aspergillus terreus, unliganded, selenomethionyl derivative | Descriptor: | SULFATE ION, Transesterase | Authors: | Sawaya, M.R, Yeates, T.O, Laidman, J, Pashkov, I, Gao, X, Tang, Y. | Deposit date: | 2009-05-27 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Directed evolution and structural characterization of a simvastatin synthase Chem.Biol., 16, 2009
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1EPT
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![BU of 1ept by Molmil](/molmil-images/mine/1ept) | REFINED 1.8 ANGSTROMS RESOLUTION CRYSTAL STRUCTURE OF PORCINE EPSILON-TRYPSIN | Descriptor: | CALCIUM ION, PORCINE E-TRYPSIN | Authors: | Huang, Q, Wang, Z, Li, Y, Liu, S, Tang, Y. | Deposit date: | 1994-06-07 | Release date: | 1995-02-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Refined 1.8 A resolution crystal structure of the porcine epsilon-trypsin. Biochim.Biophys.Acta, 1209, 1994
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4Z1Q
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![BU of 4z1q by Molmil](/molmil-images/mine/4z1q) | Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold | Descriptor: | 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine, Bromodomain-containing protein 4 | Authors: | Setser, J.W, Poy, F, Tang, Y, Bellon, S.F. | Deposit date: | 2015-03-27 | Release date: | 2015-04-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains. Acs Med.Chem.Lett., 7, 2016
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1HQW
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![BU of 1hqw by Molmil](/molmil-images/mine/1hqw) | CRYSTAL STRUCTURE OF THE COMPLEX OF CONCANAVALIN A WITH A TRIPEPTIDE YPY | Descriptor: | CALCIUM ION, CONCANAVALIN A, MANGANESE (II) ION, ... | Authors: | Zhang, Z, Qian, M, Huang, Q, Jia, Y, Tang, Y, Wang, K, Cui, D, Li, M. | Deposit date: | 2000-12-20 | Release date: | 2003-10-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the complex of concanavalin A and tripeptide J.PROTEIN CHEM., 20, 2001
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3HLC
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![BU of 3hlc by Molmil](/molmil-images/mine/3hlc) | Simvastatin Synthase (LovD) from Aspergillus terreus, S5 mutant, unliganded | Descriptor: | GLYCEROL, TETRAETHYLENE GLYCOL, Transesterase | Authors: | Sawaya, M.R, Yeates, T.O, Laidman, J, Pashkov, I, Gao, X, Tang, Y. | Deposit date: | 2009-05-27 | Release date: | 2009-10-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Directed evolution and structural characterization of a simvastatin synthase Chem.Biol., 16, 2009
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3HLD
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![BU of 3hld by Molmil](/molmil-images/mine/3hld) | Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant complex with monacolin J acid | Descriptor: | (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid, FORMIC ACID, Transesterase | Authors: | Sawaya, M.R, Yeates, T.O, Pashkov, I, Gao, X, Tang, Y. | Deposit date: | 2009-05-27 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Directed evolution and structural characterization of a simvastatin synthase Chem.Biol., 16, 2009
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3HLG
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![BU of 3hlg by Molmil](/molmil-images/mine/3hlg) | Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with lovastatin | Descriptor: | (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3,5-DIHYDROXYHEPTANOIC ACID, Transesterase | Authors: | Sawaya, M.R, Yeates, T.O, Pashkov, I, Gao, X, Tang, Y. | Deposit date: | 2009-05-27 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Directed evolution and structural characterization of a simvastatin synthase Chem.Biol., 16, 2009
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3HLE
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![BU of 3hle by Molmil](/molmil-images/mine/3hle) | Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with monacolin J acid | Descriptor: | (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Transesterase | Authors: | Sawaya, M.R, Yeates, T.O, Pashkov, I, Gao, X, Tang, Y. | Deposit date: | 2009-05-27 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Directed evolution and structural characterization of a simvastatin synthase Chem.Biol., 16, 2009
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3HLF
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![BU of 3hlf by Molmil](/molmil-images/mine/3hlf) | Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with simvastatin | Descriptor: | Simvastatin acid, Transesterase | Authors: | Sawaya, M.R, Yeates, T.O, Pashkov, I, Gao, X, Tang, Y. | Deposit date: | 2009-05-27 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Directed evolution and structural characterization of a simvastatin synthase Chem.Biol., 16, 2009
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3HL9
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![BU of 3hl9 by Molmil](/molmil-images/mine/3hl9) | Simvastatin Synthase (LovD) from Aspergillus terreus, unliganded | Descriptor: | Transesterase | Authors: | Sawaya, M.R, Yeates, T.O, Laidman, J, Pashkov, I, Gao, X, Tang, Y. | Deposit date: | 2009-05-27 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Directed evolution and structural characterization of a simvastatin synthase Chem.Biol., 16, 2009
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3GQV
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![BU of 3gqv by Molmil](/molmil-images/mine/3gqv) | Lovastatin polyketide enoyl reductase (LovC) mutant K54S with bound NADP | Descriptor: | Enoyl reductase, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Kaake, R, Wong, E.W, Wong, S.K, Xie, X, Li, J.W, Vederas, J.C, Tang, Y, Tsai, S.-C. | Deposit date: | 2009-03-24 | Release date: | 2009-04-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | biosynthesis of Lovastatin: Crystal structure and biochemical
studies of LOVC, A trans-acting polyketide enoyl reductase To be Published
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3TTJ
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![BU of 3ttj by Molmil](/molmil-images/mine/3ttj) | Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury. Bioorg.Med.Chem.Lett., 22, 2012
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5GU4
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![BU of 5gu4 by Molmil](/molmil-images/mine/5gu4) | rRNA N-glycosylase RTA | Descriptor: | GLY-PHE-GLY-LEU-PHE-ASP, GLYCEROL, Ricin | Authors: | Shi, W.W, Tang, Y.S, Sze, S.Y, Zhu, Z.N, Wong, K.B, Shaw, P.C. | Deposit date: | 2016-08-24 | Release date: | 2016-11-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal Structure of Ribosome-Inactivating Protein Ricin A Chain in Complex with the C-Terminal Peptide of the Ribosomal Stalk Protein P2 Toxins, 8, 2016
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3TTI
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![BU of 3tti by Molmil](/molmil-images/mine/3tti) | Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol | Authors: | Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
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2QO3
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![BU of 2qo3 by Molmil](/molmil-images/mine/2qo3) | Crystal Structure of [KS3][AT3] didomain from module 3 of 6-deoxyerthronolide B synthase | Descriptor: | (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, ACETATE ION, ... | Authors: | Khosla, C, Cane, E.D, Tang, Y, Chen, Y.A, Kim, C.Y. | Deposit date: | 2007-07-19 | Release date: | 2007-09-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structural and mechanistic analysis of protein interactions in module 3 of the 6-deoxyerythronolide B synthase Chem.Biol., 14, 2007
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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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