4CJN
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![BU of 4cjn by Molmil](/molmil-images/mine/4cjn) | Crystal structure of PBP2a from MRSA in complex with quinazolinone ligand | Descriptor: | (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid, CADMIUM ION, CHLORIDE ION, ... | Authors: | Bouley, R, Otero, L.H, Rojas-Altuve, A, Hermoso, J.A. | Deposit date: | 2013-12-21 | Release date: | 2015-02-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.947 Å) | Cite: | Discovery of Antibiotic (E)-3-(3-Carboxyphenyl)-2-(4-Cyanostyryl)Quinazolin-4(3H)-One. J.Am.Chem.Soc., 137, 2015
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6FGY
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![BU of 6fgy by Molmil](/molmil-images/mine/6fgy) | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | Authors: | Rondeau, J.-M, Bourgier, E. | Deposit date: | 2018-01-11 | Release date: | 2018-06-06 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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5NQ1
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![BU of 5nq1 by Molmil](/molmil-images/mine/5nq1) | Porcine (Sus scrofa) Major Histocompatibility Complex, class I, with human beta2 micro globulin, presenting DFEREGYSL | Descriptor: | 1,2-ETHANEDIOL, ASP-PHE-GLU-ARG-GLU-GLY-TYR-SER-LEU, Beta-2-microglobulin, ... | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | Deposit date: | 2017-04-19 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig. Plos Pathog., 14, 2018
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5NPZ
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![BU of 5npz by Molmil](/molmil-images/mine/5npz) | Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting EFEDLTFLA | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | Deposit date: | 2017-04-19 | Release date: | 2018-05-02 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig. Plos Pathog., 14, 2018
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5NQ2
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![BU of 5nq2 by Molmil](/molmil-images/mine/5nq2) | 'Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting IAYERMCNI | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CALCIUM ION, ... | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | Deposit date: | 2017-04-19 | Release date: | 2018-04-25 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig. Plos Pathog., 14, 2018
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8VW5
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![BU of 8vw5 by Molmil](/molmil-images/mine/8vw5) | Crystal structure of Cbl-b TKB bound to compound 2 | Descriptor: | CALCIUM ION, E3 ubiquitin-protein ligase CBL-B, MAGNESIUM ION, ... | Authors: | Yu, C, Murray, J, Hsu, P.L. | Deposit date: | 2024-01-31 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
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8VW4
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![BU of 8vw4 by Molmil](/molmil-images/mine/8vw4) | Crystal structure of Cbl-b TKB bound to compound 26 | Descriptor: | (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase CBL-B, ... | Authors: | Yu, C, Murray, J, Hsu, P.L. | Deposit date: | 2024-01-31 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
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5NQ0
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![BU of 5nq0 by Molmil](/molmil-images/mine/5nq0) | Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting DFEREGYSL | Descriptor: | 1,2-ETHANEDIOL, ASP-PHE-GLU-ARG-GLU-GLY-TYR-SER-LEU, Beta-2-microglobulin, ... | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | Deposit date: | 2017-04-19 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig. Plos Pathog., 14, 2018
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4M3Q
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![BU of 4m3q by Molmil](/molmil-images/mine/4m3q) | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1917 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein kinase Mer, ... | Authors: | Zhang, W, Zhang, D, Stashko, M.A, DeRyckere, D, Hunter, D, Kireev, D.B, Miley, M, Cummings, C, Lee, M, Norris-Drouin, J, Stewart, W.M, Sather, S, Zhou, Y, Kirkpatrick, G, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | Deposit date: | 2013-08-06 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.718 Å) | Cite: | Pseudo-Cyclization through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines as New Mer Kinase Inhibitors. J.Med.Chem., 56, 2013
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5NQ3
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![BU of 5nq3 by Molmil](/molmil-images/mine/5nq3) | 'Porcine (Sus scrofa) Major Histocompatibility Complex, class I, with human beta2 micro globulin, presenting EFEDLTFLA | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLU-PHE-GLU-ASP-LEU-THR-PHE-LEU-ALA, ... | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | Deposit date: | 2017-04-19 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig. Plos Pathog., 14, 2018
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7SI9
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![BU of 7si9 by Molmil](/molmil-images/mine/7si9) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-10-12 | Release date: | 2021-10-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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6PLI
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![BU of 6pli by Molmil](/molmil-images/mine/6pli) | Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-07-01 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PC9
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![BU of 6pc9 by Molmil](/molmil-images/mine/6pc9) | Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 | Descriptor: | 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-17 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
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6PIQ
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![BU of 6piq by Molmil](/molmil-images/mine/6piq) | Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-26 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PG2
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![BU of 6pg2 by Molmil](/molmil-images/mine/6pg2) | Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PBI
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![BU of 6pbi by Molmil](/molmil-images/mine/6pbi) | Crystal Structure of EcDsbA in a complex with purified morpholine 8 | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-13 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PGJ
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![BU of 6pgj by Molmil](/molmil-images/mine/6pgj) | Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-24 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PG1
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![BU of 6pg1 by Molmil](/molmil-images/mine/6pg1) | Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PDH
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![BU of 6pdh by Molmil](/molmil-images/mine/6pdh) | Crystal Structure of EcDsbA in a complex with purified pyrazole 9 | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-19 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PD7
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![BU of 6pd7 by Molmil](/molmil-images/mine/6pd7) | Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7 | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-18 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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7TFR
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![BU of 7tfr by Molmil](/molmil-images/mine/7tfr) | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-07 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7PC2
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![BU of 7pc2 by Molmil](/molmil-images/mine/7pc2) | HIV-1 Env (BG505 SOSIP.664) in complex with the IgA bNAb 7-269 and the antibody 3BNC117. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3BNC IgG Fab heavy chain, ... | Authors: | Fernandez, I, Bontems, F, Pehau-Arnaudet, G, Rey, F. | Deposit date: | 2021-08-03 | Release date: | 2022-02-23 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Epitope convergence of broadly HIV-1 neutralizing IgA and IgG antibody lineages in a viremic controller. J.Exp.Med., 219, 2022
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6EQM
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![BU of 6eqm by Molmil](/molmil-images/mine/6eqm) | Crystal Structure of Human BACE-1 in Complex with CNP520 | Descriptor: | Beta-secretase 1, ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Rondeau, J.-M, Wirth, E. | Deposit date: | 2017-10-13 | Release date: | 2018-09-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease. EMBO Mol Med, 10, 2018
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1HN6
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![BU of 1hn6 by Molmil](/molmil-images/mine/1hn6) | |
6OCZ
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![BU of 6ocz by Molmil](/molmil-images/mine/6ocz) | Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor A86 | Descriptor: | CITRIC ACID, DIMETHYLFORMAMIDE, N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name), ... | Authors: | Hsu, H.C, Li, H. | Deposit date: | 2019-03-25 | Release date: | 2019-10-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome. J.Med.Chem., 62, 2019
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