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PDB: 194 results
6O21
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BU of 6o21 by Molmil
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:2024-10-09
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
7L7C
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BU of 7l7c by Molmil
Crystal Structure of EcDsbA in a complex with 2-(6-(3-Methoxyphenyl)benzofuran-3-yl)acetic acid
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
Authors:Ilyichova, O.V, Scanlon, M.J.
Deposit date:2020-12-28
Release date:2021-08-11
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
7LHP
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BU of 7lhp by Molmil
Crystal Structure of EcDsbA in a complex with methyl 2-(6-bromo-2-phenylbenzofuran-3-yl)acetate
Descriptor: (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Ilyichova, O.V, Scanlon, M.J.
Deposit date:2021-01-26
Release date:2021-08-11
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
7L76
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BU of 7l76 by Molmil
Crystal Structure of EcDsbA in a complex with 2-(6-Phenylbenzofuran-3-yl)acetic acid
Descriptor: (6-phenyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Ilyichova, O.V, Scanlon, M.J.
Deposit date:2020-12-26
Release date:2021-08-11
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
4K1E
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BU of 4k1e by Molmil
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:2024-10-09
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
4KGA
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BU of 4kga by Molmil
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:2024-11-20
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
4K8Y
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BU of 4k8y by Molmil
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:2024-11-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
4KEL
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BU of 4kel by Molmil
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:2024-11-20
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
6VUB
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BU of 6vub by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)
Descriptor: (4R)-1-methyl-4-phenylpyrrolidin-2-one, Bromodomain-containing protein 4
Authors:Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
Deposit date:2020-02-14
Release date:2020-02-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
6VUF
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BU of 6vuf by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide)
Descriptor: 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide, Bromodomain-containing protein 4
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 (1.59 Å)
Cite:Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
6VUJ
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BU of 6vuj by Molmil
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
6VUC
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BU of 6vuc by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)
Descriptor: (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one, Bromodomain-containing protein 4
Authors:Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
Deposit date:2020-02-14
Release date:2020-02-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
4WET
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BU of 4wet by Molmil
Crystal structure of E.Coli DsbA in complex with compound 16
Descriptor: 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine, SODIUM ION, ...
Authors:Ilyichova, O.V, Scanlon, M.J.
Deposit date:2014-09-11
Release date:2015-01-21
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
5QKC
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BU of 5qkc by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A1_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.146 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKS
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BU of 5qks by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A8_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.118 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QL9
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BU of 5ql9 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_2)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLS
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BU of 5qls by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D11_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.007 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QM7
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BU of 5qm7 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E2_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.037 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKM
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BU of 5qkm by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A5_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.487 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QL1
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BU of 5ql1 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B3_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.137 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLK
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BU of 5qlk by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C7_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.993 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLZ
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BU of 5qlz by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D6_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKI
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BU of 5qki by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_2)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.304 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKT
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BU of 5qkt by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A9_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.896 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLE
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BU of 5qle by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C2_1)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.954 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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