2NDO
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![BU of 2ndo by Molmil](/molmil-images/mine/2ndo) | Structure of EcDsbA-sulfonamide1 complex | Descriptor: | 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | Authors: | Williams, M.L, Doak, B.C, Vazirani, M, Ilyichova, O, Wang, G, Bermel, W, Simpson, J.S, Chalmers, D.K, King, G.F, Mobli, M, Scanlon, M.J. | Deposit date: | 2016-08-22 | Release date: | 2017-02-08 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
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6O21
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![BU of 6o21 by Molmil](/molmil-images/mine/6o21) | Crystal Structure of Human KLK4 in Complex With Cleaved SFTI-FCQR(Asn14)[1,14] Inhibitor | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein 4 (Prostase, enamel matrix, ... | Authors: | Ilyichova, O.V, Buckle, A.M. | Deposit date: | 2019-02-22 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors. Biochemistry, 58, 2019
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4ZIJ
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![BU of 4zij by Molmil](/molmil-images/mine/4zij) | Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | Authors: | Vazirani, M, Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2015-04-28 | Release date: | 2016-05-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
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6VUC
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![BU of 6vuc by Molmil](/molmil-images/mine/6vuc) | |
6VUB
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![BU of 6vub by Molmil](/molmil-images/mine/6vub) | |
6VUF
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![BU of 6vuf by Molmil](/molmil-images/mine/6vuf) | |
6VUJ
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![BU of 6vuj by Molmil](/molmil-images/mine/6vuj) | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | Descriptor: | Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION | Authors: | Ilyichova, O.V, Scanlon, M.J, Thompson, P.E. | Deposit date: | 2020-02-15 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors. Eur.J.Med.Chem., 191, 2020
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4K1E
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![BU of 4k1e by Molmil](/molmil-images/mine/4k1e) | Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein-4, LITHIUM ION, ... | Authors: | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | Deposit date: | 2013-04-04 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics Sci Rep, 6, 2016
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4KGA
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![BU of 4kga by Molmil](/molmil-images/mine/4kga) | Crystal structure of kallikrein-related peptidase 4 | Descriptor: | 1,2-ETHANEDIOL, Kallikrein-4, NICKEL (II) ION | Authors: | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | Deposit date: | 2013-04-29 | Release date: | 2014-04-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics Sci Rep, 6, 2016
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4K8Y
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![BU of 4k8y by Molmil](/molmil-images/mine/4k8y) | Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with Sunflower Trypsin Inhibitor (SFTI-1) | Descriptor: | Kallikrein-4, Trypsin inhibitor 1 | Authors: | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | Deposit date: | 2013-04-19 | Release date: | 2014-04-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics Sci Rep, 6, 2016
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4KEL
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![BU of 4kel by Molmil](/molmil-images/mine/4kel) | Atomic resolution crystal structure of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR(N) | Descriptor: | Kallikrein-4, Trypsin inhibitor 1 | Authors: | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | Deposit date: | 2013-04-25 | Release date: | 2014-04-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.148 Å) | Cite: | KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors. Biochemistry, 58, 2019
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7S1C
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![BU of 7s1c by Molmil](/molmil-images/mine/7s1c) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1D
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![BU of 7s1d by Molmil](/molmil-images/mine/7s1d) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) | Descriptor: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1L
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![BU of 7s1l by Molmil](/molmil-images/mine/7s1l) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.623 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1F
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![BU of 7s1f by Molmil](/molmil-images/mine/7s1f) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) | Descriptor: | 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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6PRT
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6PS9
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![BU of 6ps9 by Molmil](/molmil-images/mine/6ps9) | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | Descriptor: | 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | Authors: | Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2019-07-12 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition. Bioorg.Med.Chem., 27, 2019
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6PSB
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![BU of 6psb by Molmil](/molmil-images/mine/6psb) | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | Descriptor: | 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | Authors: | Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2019-07-12 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition. Bioorg.Med.Chem., 27, 2019
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6DO6
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![BU of 6do6 by Molmil](/molmil-images/mine/6do6) | NMR solution structure of wild type apo hFABP1 at 308 K | Descriptor: | Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-09 | Release date: | 2018-12-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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6DRG
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![BU of 6drg by Molmil](/molmil-images/mine/6drg) | NMR solution structure of wild type hFABP1 with GW7647 | Descriptor: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-11 | Release date: | 2018-12-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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6DO7
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![BU of 6do7 by Molmil](/molmil-images/mine/6do7) | NMR solution structure of wild type hFABP1 with GW7647 | Descriptor: | Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-09 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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