8D12
 
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8DG1
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8D11
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8DG2
 | | Crystal Structure of EcDsbA in a complex with DMSO | | Descriptor: | COPPER (II) ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. | | Deposit date: | 2022-06-23 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
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8DG0
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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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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
 | | 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
 | | 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
 | | 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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6VUB
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6VUF
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6VUC
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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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6PRT
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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
 | | 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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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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6XSP
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6XSQ
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6XT3
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6BQX
 | | Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine | | Descriptor: | N-methyl-1-(4-phenoxyphenyl)methanamine, Thiol:disulfide interchange protein DsbA | | Authors: | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J. | | Deposit date: | 2017-11-29 | | Release date: | 2017-12-27 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens.
Antioxid. Redox Signal., 29, 2018
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6WHD
 | | Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2 | | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid | | Authors: | Wang, G, Heras, B. | | Deposit date: | 2020-04-08 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.99 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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6PVZ
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6PVY
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