6QYO
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![BU of 6qyo by Molmil](/molmil-images/mine/6qyo) | Structure of MBP-Mcl-1 in complex with compound 18a | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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3ZSY
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![BU of 3zsy by Molmil](/molmil-images/mine/3zsy) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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6QZ7
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![BU of 6qz7 by Molmil](/molmil-images/mine/6qz7) | Structure of MBP-Mcl-1 in complex with compound 8b | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QZB
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![BU of 6qzb by Molmil](/molmil-images/mine/6qzb) | Structure of Mcl-1 in complex with compound 8d | Descriptor: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QXJ
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![BU of 6qxj by Molmil](/molmil-images/mine/6qxj) | Structure of MBP-Mcl-1 in complex with compound 6a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-07 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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3ZT1
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![BU of 3zt1 by Molmil](/molmil-images/mine/3zt1) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT2
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![BU of 3zt2 by Molmil](/molmil-images/mine/3zt2) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSZ
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![BU of 3zsz by Molmil](/molmil-images/mine/3zsz) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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7Z1A
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![BU of 7z1a by Molmil](/molmil-images/mine/7z1a) | Nanobody H11 and F2 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, F2 Nanobody, H11 Nanobody, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1D
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![BU of 7z1d by Molmil](/molmil-images/mine/7z1d) | Nanobody H11-H6 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, H11-H6 nanobody, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1C
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![BU of 7z1c by Molmil](/molmil-images/mine/7z1c) | Nanobody H11-B5 and H11-F2 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Nanobody B5, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1B
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![BU of 7z1b by Molmil](/molmil-images/mine/7z1b) | Nanobody H11-A10 and F2 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody A10, Nanobody F2, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1E
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![BU of 7z1e by Molmil](/molmil-images/mine/7z1e) | Nanobody H11-H4 Q98R H100E bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, H11-H4 Q98R H100E, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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3ZSR
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![BU of 3zsr by Molmil](/molmil-images/mine/3zsr) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT4
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![BU of 3zt4 by Molmil](/molmil-images/mine/3zt4) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design Plos One, 7, 2012
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3ZSQ
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![BU of 3zsq by Molmil](/molmil-images/mine/3zsq) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT3
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![BU of 3zt3 by Molmil](/molmil-images/mine/3zt3) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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7Z85
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![BU of 7z85 by Molmil](/molmil-images/mine/7z85) | CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11-B5 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-B5, ... | Authors: | Weckener, M, Naismith, J.H. | Deposit date: | 2022-03-16 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z9Q
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![BU of 7z9q by Molmil](/molmil-images/mine/7z9q) | CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11-A10 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-A10, ... | Authors: | Weckener, M, Naismith, J.H. | Deposit date: | 2022-03-21 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z7X
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![BU of 7z7x by Molmil](/molmil-images/mine/7z7x) | CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11-H6 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-H6, ... | Authors: | Weckener, M, Naismith, J.H. | Deposit date: | 2022-03-16 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z9R
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![BU of 7z9r by Molmil](/molmil-images/mine/7z9r) | |
7Z86
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![BU of 7z86 by Molmil](/molmil-images/mine/7z86) | |
7Z6V
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![BU of 7z6v by Molmil](/molmil-images/mine/7z6v) | CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11, ... | Authors: | Weckener, M, Naismith, J.H, Vogirala, V.K. | Deposit date: | 2022-03-14 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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6ECV
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![BU of 6ecv by Molmil](/molmil-images/mine/6ecv) | StiD O-MT residues 976-1266 | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, StiD protein | Authors: | Skiba, M.A, Bivins, M.M, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
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6ECT
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![BU of 6ect by Molmil](/molmil-images/mine/6ect) | StiE O-MT residues 961-1257 | Descriptor: | S-ADENOSYLMETHIONINE, StiE protein | Authors: | Skiba, M.A, Bivins, M.M, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
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