1FMD
 
 | | THE STRUCTURE AND ANTIGENICITY OF A TYPE C FOOT-AND-MOUTH DISEASE VIRUS | | Descriptor: | FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP1), FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP2), FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP3), ... | | Authors: | Lea, S, Fry, E, Stuart, D. | | Deposit date: | 1994-02-10 | | Release date: | 1994-08-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The structure and antigenicity of a type C foot-and-mouth disease virus.
Structure, 2, 1994
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3VQA
 | | HIV-1 IN core domain in complex with 1-benzothiophen-6-amine 1,1-dioxide | | Descriptor: | 1-benzothiophen-6-amine 1,1-dioxide, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQ5
 | | HIV-1 IN core domain in complex with N-METHYL-1-(4-METHYL-2-PHENYL-1,3-THIAZOL-5-YL)METHANAMINE | | Descriptor: | CADMIUM ION, CHLORIDE ION, N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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4GH4
 | | Crystal Structure of Foot and Mouth Disease Virus A22 Serotype | | Descriptor: | capsid protein VP1, capsid protein VP2, capsid protein VP3, ... | | Authors: | Kotecha, A, Jinshan, R, Curry, S, Fry, E, Stuart, D. | | Deposit date: | 2012-08-07 | | Release date: | 2013-02-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Perturbations in the surface structure of A22 Iraq foot-and-mouth disease virus accompanying coupled changes in host cell specificity and antigenicity.
Structure, 4, 1996
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5MU6
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and IMP-1088 inhibitor bound | | Descriptor: | 1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Perez-Dorado, I, Bell, A.S, Tate, E.W. | | Deposit date: | 2017-01-12 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus.
Nat Chem, 10, 2018
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5O6J
 | | Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-1031 | | Descriptor: | 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, Glycylpeptide N-tetradecanoyltransferase 1, MAGNESIUM ION, ... | | Authors: | Brannigan, J.A, Wilkinson, A.J. | | Deposit date: | 2017-06-06 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus.
Nat Chem, 10, 2018
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5O6H
 | | Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-917 | | Descriptor: | 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Brannigan, J.A, Wilkinson, A.J. | | Deposit date: | 2017-06-06 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus.
Nat Chem, 10, 2018
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5O48
 | | P.vivax NMT with an aminomethylindazole inhibitor bound | | Descriptor: | 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, 2-oxopentadecyl-CoA, CHLORIDE ION, ... | | Authors: | Brannigan, J.A, Wilkinson, A.J. | | Deposit date: | 2017-05-26 | | Release date: | 2018-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus.
Nat Chem, 10, 2018
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5O4V
 | | P.vivax NMT with aminomethylindazole and quinoline inhibitors bound | | Descriptor: | 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, 2-oxopentadecyl-CoA, CHLORIDE ION, ... | | Authors: | Brannigan, J.A, Wilkinson, A.J. | | Deposit date: | 2017-05-31 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus.
Nat Chem, 10, 2018
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3ALA
 | | Crystal structure of vascular adhesion protein-1 in space group C2 | | 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)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ernberg, K.E, McGrath, A.P, Guss, J.M. | | Deposit date: | 2010-07-29 | | Release date: | 2010-12-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A new crystal form of human vascular adhesion protein 1
Acta Crystallogr.,Sect.F, 66, 2010
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3AAZ
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4CEZ
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | 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. | | Deposit date: | 2013-11-13 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF1
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CFB
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF8
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CFC
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF0
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CEB
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CEO
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CEA
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CEC
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CER
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CFA
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid, INTEGRASE, SULFATE ION | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CED
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CEQ
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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