8V8V
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![BU of 8v8v by Molmil](/molmil-images/mine/8v8v) | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8U
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![BU of 8v8u by Molmil](/molmil-images/mine/8v8u) | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8J
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![BU of 8v8j by Molmil](/molmil-images/mine/8v8j) | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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1TCW
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![BU of 1tcw by Molmil](/molmil-images/mine/1tcw) | SIV PROTEASE COMPLEXED WITH INHIBITOR SB203386 | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, SIV PROTEASE | Authors: | Hoog, S.S, Abdel-Meguid, S.S. | Deposit date: | 1996-06-05 | Release date: | 1996-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity. Biochemistry, 35, 1996
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1TCX
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![BU of 1tcx by Molmil](/molmil-images/mine/1tcx) | HIV TRIPLE MUTANT PROTEASE COMPLEXED WITH INHIBITOR SB203386 | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV PROTEASE | Authors: | Hoog, S.S, Abdel-Meguid, S.S. | Deposit date: | 1996-06-05 | Release date: | 1996-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity. Biochemistry, 35, 1996
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3N75
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![BU of 3n75 by Molmil](/molmil-images/mine/3n75) | X-ray Crystal Structure of the Escherichia coli Inducible Lysine Decarboxylase LdcI | Descriptor: | GLYCEROL, GUANOSINE-5',3'-TETRAPHOSPHATE, HEXAETHYLENE GLYCOL, ... | Authors: | Kanjee, U, Alexopoulos, E, Pai, E.F, Houry, W.A. | Deposit date: | 2010-05-26 | Release date: | 2011-02-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Linkage between the bacterial acid stress and stringent responses: the structure of the inducible lysine decarboxylase. Embo J., 30, 2011
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4E99
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![BU of 4e99 by Molmil](/molmil-images/mine/4e99) | |
3NBX
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![BU of 3nbx by Molmil](/molmil-images/mine/3nbx) | |
8H77
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![BU of 8h77 by Molmil](/molmil-images/mine/8h77) | Hsp90-AhR-p23-XAP2 complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, Aryl hydrocarbon receptor, ... | Authors: | Wen, Z.L, Zhai, Y.J, Zhu, Y, Sun, F. | Deposit date: | 2022-10-19 | Release date: | 2023-01-04 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Cryo-EM structure of the cytosolic AhR complex. Structure, 31, 2023
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3Q16
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![BU of 3q16 by Molmil](/molmil-images/mine/3q16) | |
4K7F
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![BU of 4k7f by Molmil](/molmil-images/mine/4k7f) | Newly identified epitope V60 from HBV core protein complexed with HLA-A*0201 | Descriptor: | Beta-2-microglobulin, Core protein, HLA class I histocompatibility antigen, ... | Authors: | Meng, S.D, Zhang, Y, Wu, Y, Qi, J.X. | Deposit date: | 2013-04-17 | Release date: | 2013-06-05 | Last modified: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The L60V variation in hepatitis B virus core protein elicits new epitope-specific cytotoxic T lymphocytes and enhances viral replication. J.Virol., 87, 2013
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4JZR
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![BU of 4jzr by Molmil](/molmil-images/mine/4jzr) | Structure of Prolyl Hydroxylase Domain-containing Protein (PHD) with Inhibitors | Descriptor: | 1,2-ETHANEDIOL, 2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one, Egl nine homolog 1, ... | Authors: | Ma, Y, Yang, L. | Deposit date: | 2013-04-03 | Release date: | 2013-10-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel complex crystal structure of prolyl hydroxylase domain-containing protein 2 (PHD2): 2,8-Diazaspiro[4.5]decan-1-ones as potent, orally bioavailable PHD2 inhibitors Bioorg.Med.Chem., 21, 2013
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3L15
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![BU of 3l15 by Molmil](/molmil-images/mine/3l15) | Human Tead2 transcriptional factor | Descriptor: | GLYCEROL, Transcriptional enhancer factor TEF-4 | Authors: | Tomchick, D.R, Luo, X, Tian, W. | Deposit date: | 2009-12-10 | Release date: | 2010-04-07 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and functional analysis of the YAP-binding domain of human TEAD2. Proc.Natl.Acad.Sci.USA, 107, 2010
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8VKJ
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![BU of 8vkj by Molmil](/molmil-images/mine/8vkj) | Cryo-EM structure of human HGSNAT bound with Acetyl-CoA | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYL COENZYME *A, ... | Authors: | Li, F, Zhao, B. | Deposit date: | 2024-01-09 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome To Be Published
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8VLI
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![BU of 8vli by Molmil](/molmil-images/mine/8vli) | Cryo-EM structure of human HGSNAT bound with CoA and product analog | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside, ... | Authors: | Li, F, Zhao, B. | Deposit date: | 2024-01-11 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome To Be Published
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8VLG
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![BU of 8vlg by Molmil](/molmil-images/mine/8vlg) | Cryo-EM structure of human HGSNAT bound with Acetyl-CoA and substrate analog | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside, ... | Authors: | Li, F, Zhao, B. | Deposit date: | 2024-01-11 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome To Be Published
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8VLY
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![BU of 8vly by Molmil](/molmil-images/mine/8vly) | Cryo-EM structure of human HGSNAT in transition state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heparan-alpha-glucosaminide N-acetyltransferase | Authors: | Li, F, Zhao, B. | Deposit date: | 2024-01-12 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.61 Å) | Cite: | Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome To Be Published
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8VLU
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![BU of 8vlu by Molmil](/molmil-images/mine/8vlu) | Cryo-EM structure of human HGSNAT bound with CoA | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COENZYME A, Heparan-alpha-glucosaminide N-acetyltransferase | Authors: | Li, F, Zhao, B. | Deposit date: | 2024-01-12 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome To Be Published
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1SN1
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![BU of 1sn1 by Molmil](/molmil-images/mine/1sn1) | STRUCTURE OF SCORPION NEUROTOXIN BMK M1 | Descriptor: | PROTEIN (NEUROTOXIN BMK M1) | Authors: | He, X.L, Li, H.M, Liu, X.Q, Zeng, Z.H, Wang, D.C. | Deposit date: | 1998-11-12 | Release date: | 1999-11-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structures of two alpha-like scorpion toxins: non-proline cis peptide bonds and implications for new binding site selectivity on the sodium channel. J.Mol.Biol., 292, 1999
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1SNB
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![BU of 1snb by Molmil](/molmil-images/mine/1snb) | STRUCTURE OF SCORPION NEUROTOXIN BMK M8 | Descriptor: | NEUROTOXIN BMK M8 | Authors: | Wang, D.C, Zeng, Z.H, Li, H.M. | Deposit date: | 1997-03-12 | Release date: | 1997-05-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of an acidic neurotoxin from scorpion Buthus martensii Karsch at 1.85 A resolution. J.Mol.Biol., 261, 1996
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1SN4
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![BU of 1sn4 by Molmil](/molmil-images/mine/1sn4) | STRUCTURE OF SCORPION NEUROTOXIN BMK M4 | Descriptor: | ACETATE ION, PROTEIN (NEUROTOXIN BMK M4) | Authors: | He, X.L, Li, H.M, Liu, X.Q, Zeng, Z.H, Wang, D.C. | Deposit date: | 1998-11-11 | Release date: | 1999-11-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structures of two alpha-like scorpion toxins: non-proline cis peptide bonds and implications for new binding site selectivity on the sodium channel. J.Mol.Biol., 292, 1999
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8HPB
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![BU of 8hpb by Molmil](/molmil-images/mine/8hpb) | |
8HQB
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![BU of 8hqb by Molmil](/molmil-images/mine/8hqb) | NMR Structure of OsCIE1-Ubox | Descriptor: | U-box domain-containing protein 12 | Authors: | Zhang, Y, Yu, C.Z, Lan, W.X. | Deposit date: | 2022-12-13 | Release date: | 2023-12-20 | Last modified: | 2024-06-12 | Method: | SOLUTION NMR | Cite: | Release of a ubiquitin brake activates OsCERK1-triggered immunity in rice. Nature, 629, 2024
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7UKR
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![BU of 7ukr by Molmil](/molmil-images/mine/7ukr) | Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the SOS1:KRAS Protein-Protein Interaction | Descriptor: | 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile, Son of sevenless homolog 1 | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | Deposit date: | 2022-04-01 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7UKS
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![BU of 7uks by Molmil](/molmil-images/mine/7uks) | Crystal structure of SOS1 with phthalazine inhibitor bound (compound 15) | Descriptor: | 4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine, Son of sevenless homolog 1 | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | Deposit date: | 2022-04-01 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction. J.Med.Chem., 65, 2022
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