1VZK
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![BU of 1vzk by Molmil](/molmil-images/mine/1vzk) | A Thiophene Based Diamidine Forms a "Super" AT Binding Minor Groove Agent | Descriptor: | 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP *CP*G)-3', MAGNESIUM ION | Authors: | Mallena, S, Lee, M.P.H, Bailly, C, Neidle, S, Kumar, A, Boykin, D.W, Wilson, W.D. | Deposit date: | 2004-05-20 | Release date: | 2004-10-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Thiophene-Based Diamidine Forms a "Super" at Binding Minor Groove Agent J.Am.Chem.Soc., 142, 2004
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4CFF
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![BU of 4cff by Molmil](/molmil-images/mine/4cff) | Structure of full length human AMPK in complex with a small molecule activator, a thienopyridone derivative (A-769662) | Descriptor: | 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, ... | Authors: | Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J. | Deposit date: | 2013-11-14 | Release date: | 2013-12-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.924 Å) | Cite: | Structural Basis of Ampk Regulation by Small Molecule Activators. Nat.Commun., 4, 2013
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4CFE
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![BU of 4cfe by Molmil](/molmil-images/mine/4cfe) | Structure of full length human AMPK in complex with a small molecule activator, a benzimidazole derivative (991) | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | Authors: | Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J. | Deposit date: | 2013-11-14 | Release date: | 2013-12-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.023 Å) | Cite: | Structural Basis of Ampk Regulation by Small Molecule Activators. Nat.Commun., 4, 2013
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6X4H
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![BU of 6x4h by Molmil](/molmil-images/mine/6x4h) | Sortilin-Progranulin Interaction With Compound 24 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine, GLYCEROL, ... | Authors: | Parthasarathy, G, Soisson, S.M, Klein, D. | Deposit date: | 2020-05-22 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification of potent inhibitors of the sortilin-progranulin interaction. Bioorg.Med.Chem.Lett., 30, 2020
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7RT5
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![BU of 7rt5 by Molmil](/molmil-images/mine/7rt5) | Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | Descriptor: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT3
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![BU of 7rt3 by Molmil](/molmil-images/mine/7rt3) | Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT4
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![BU of 7rt4 by Molmil](/molmil-images/mine/7rt4) | KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | Descriptor: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7B7S
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![BU of 7b7s by Molmil](/molmil-images/mine/7b7s) | CDK2/cyclin A2 in complex with 3H-pyrazolo[4,3-f]quinoline-based derivative HSD1368 | Descriptor: | 7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Djukic, S, Skerlova, J, Rezacova, P. | Deposit date: | 2020-12-11 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | 3 H -Pyrazolo[4,3- f ]quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells In Vivo. J.Med.Chem., 64, 2021
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1HE7
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![BU of 1he7 by Molmil](/molmil-images/mine/1he7) | Human Nerve growth factor receptor TrkA | Descriptor: | GLYCEROL, HIGH AFFINITY NERVE GROWTH FACTOR RECEPTOR | Authors: | Banfield, M, Robertson, A, Allen, S, Dando, J, Tyler, S, Bennett, G, Brain, S, Mason, G, Holden, P, Clarke, A, Naylor, R, Wilcock, G, Brady, R, Dawbarn, D. | Deposit date: | 2000-11-20 | Release date: | 2001-04-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Structure of the Nerve Growth Factor Binding Site on Trka. Biochem.Biophys.Res.Commun., 282, 2001
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1ANG
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![BU of 1ang by Molmil](/molmil-images/mine/1ang) | CRYSTAL STRUCTURE OF HUMAN ANGIOGENIN REVEALS THE STRUCTURAL BASIS FOR ITS FUNCTIONAL DIVERGENCE FROM RIBONUCLEASE | Descriptor: | ANGIOGENIN | Authors: | Acharya, K.R, Allen, S, Shapiro, R, Riordan, J.F, Vallee, B.L. | Deposit date: | 1994-01-18 | Release date: | 1995-04-20 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of human angiogenin reveals the structural basis for its functional divergence from ribonuclease. Proc.Natl.Acad.Sci.USA, 91, 1994
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7RT1
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![BU of 7rt1 by Molmil](/molmil-images/mine/7rt1) | Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT2
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![BU of 7rt2 by Molmil](/molmil-images/mine/7rt2) | Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RPZ
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![BU of 7rpz by Molmil](/molmil-images/mine/7rpz) | KRAS G12D in complex with MRTX-1133 | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-05 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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5UBZ
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![BU of 5ubz by Molmil](/molmil-images/mine/5ubz) | Fab structure of HIV gp120 specific mAb 1E12 | Descriptor: | Anti-HIV1 gp120 mAb 1E12 Fab heavy chain, Anti-HIV1 gp120 mAb 1E12 Fab light chain | Authors: | Pan, R, Kong, X.-P. | Deposit date: | 2016-12-21 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | High Antibody Diversity and Low Inter-clonal Competition Favor Production of Functional Neutralizing Antibodies To be published
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5UBY
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![BU of 5uby by Molmil](/molmil-images/mine/5uby) | Fab structure of anti-HIV-1 gp120 mAb 1A8 | Descriptor: | Heavy chain of Fab fragment of anti-HIV1 gp120 mAb 1A8, Light chain of Fab fragment of anti-HIV1 gp120 mAb 1A8 | Authors: | Pan, R, Kong, X.-P. | Deposit date: | 2016-12-21 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | High Antibody Diversity and Low Inter-clonal Competition Favor Production of Functional Neutralizing Antibodies To be Published
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3B50
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![BU of 3b50 by Molmil](/molmil-images/mine/3b50) | Structure of H. influenzae sialic acid binding protein bound to Neu5Ac. | Descriptor: | N-acetyl-beta-neuraminic acid, Sialic acid-binding periplasmic protein siaP | Authors: | Ramaswamy, S, Coussens, N.P, Apicella, M.A, Johnston, J.W. | Deposit date: | 2007-10-25 | Release date: | 2007-11-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Characterization of the N-Acetyl-5-neuraminic Acid-binding Site of the Extracytoplasmic Solute Receptor (SiaP) of Nontypeable Haemophilus influenzae Strain 2019 J.Biol.Chem., 283, 2008
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4MMP
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![BU of 4mmp by Molmil](/molmil-images/mine/4mmp) | |
4MNP
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![BU of 4mnp by Molmil](/molmil-images/mine/4mnp) | |
6X3L
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![BU of 6x3l by Molmil](/molmil-images/mine/6x3l) | Sortilin-Progranulin Interaction With Compound 2 | Descriptor: | 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Parthasarathy, G, Soisson, S.M. | Deposit date: | 2020-05-21 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of potent inhibitors of the sortilin-progranulin interaction. Bioorg.Med.Chem.Lett., 30, 2020
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6X48
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![BU of 6x48 by Molmil](/molmil-images/mine/6x48) | Sortilin-Progranulin Interaction With Compound 17 | Descriptor: | GLYCEROL, N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine, Sortilin, ... | Authors: | Parthasarathy, G, Soisson, S.M. | Deposit date: | 2020-05-22 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification of potent inhibitors of the sortilin-progranulin interaction. Bioorg.Med.Chem.Lett., 30, 2020
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2X24
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![BU of 2x24 by Molmil](/molmil-images/mine/2x24) | bovine ACC2 CT domain in complex with inhibitor | Descriptor: | ACETYL-COA CARBOXYLASE, TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE | Authors: | Oster, L, Folmer, R, Blaho, S, Wiberg, F, Hallberg, K. | Deposit date: | 2010-01-11 | Release date: | 2011-01-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of Small Molecule Inhibitors of Acetyl-Coa Carboxylase 1 and 2 Showing Reduction of Hepatic Malonyl-Coa Levels in Vivo in Obese Zucker Rats. Bioorg.Med.Chem., 19, 2011
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4CFH
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![BU of 4cfh by Molmil](/molmil-images/mine/4cfh) | Structure of an active form of mammalian AMPK | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | Authors: | Xiao, B, Sanders, M.J, Underwood, E, Heath, R, Mayer, F, Carmena, D, Jing, C, Walker, P.A, Eccleston, J.F, Haire, L.F, Saiu, P, Howell, S.A, Aasland, R, Martin, S.R, Carling, D, Gamblin, S.J. | Deposit date: | 2013-11-18 | Release date: | 2013-12-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Structure of Mammalian Ampk and its Regulation by Adp Nature, 472, 2011
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