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6SZG
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BU of 6szg by Molmil
Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GR839 and GSK513
Descriptor: (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone, 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid, CALCIUM ION, ...
Authors:Thorpe, J.H.
Deposit date:2019-10-02
Release date:2020-01-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 76, 2020
6SZH
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BU of 6szh by Molmil
Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GW197
Descriptor: 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile, CALCIUM ION, Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)
Authors:Thorpe, J.H.
Deposit date:2019-10-02
Release date:2020-01-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 76, 2020
6QFG
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BU of 6qfg by Molmil
Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK144
Descriptor: 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, Kallikrein-6
Authors:Thorpe, J.H.
Deposit date:2019-01-10
Release date:2019-05-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
6QFE
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BU of 6qfe by Molmil
Crystal Structure of Human Kallikrein 5 in complex with GSK144
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, ...
Authors:Thorpe, J.H.
Deposit date:2019-01-10
Release date:2019-05-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
6QFF
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BU of 6qff by Molmil
Crystal Structure of Human Kallikrein 6 in complex with GSK144
Descriptor: 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, Kallikrein-6
Authors:Thorpe, J.H.
Deposit date:2019-01-10
Release date:2019-05-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
6QFH
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BU of 6qfh by Molmil
Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK144.
Descriptor: 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, Kallikrein-6
Authors:Thorpe, J.H.
Deposit date:2019-01-10
Release date:2019-05-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
1JUC
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BU of 1juc by Molmil
Crystal Structure Analysis of a Holliday Junction Formed by CCGGTACCGG
Descriptor: 5'-D(*CP*CP*GP*GP*TP*AP*CP*CP*GP*G)-3'
Authors:Thorpe, J.H, Teixeira, S.C.M, Gale, B.C, Cardin, C.J.
Deposit date:2001-08-24
Release date:2002-02-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural characterization of a new crystal form of the four-way Holliday junction formed by the DNA sequence d(CCGGTACCGG)2: sequence versus lattice?
Acta Crystallogr.,Sect.D, 58, 2002
1L4J
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BU of 1l4j by Molmil
Holliday Junction TCGGTACCGA with Na and Ca Binding Sites.
Descriptor: 5'-D(*TP*CP*GP*GP*TP*AP*CP*CP*GP*A)-3', CALCIUM ION, SODIUM ION
Authors:Thorpe, J.H, Gale, B.C, Teixeira, S.C.M, Cardin, C.J.
Deposit date:2002-03-05
Release date:2003-03-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Conformational and Hydration Effects of Site-selective Sodium, Calcium and Strontium Ion Binding to the DNA Holliday Junction Structure d(TCGGTACCGA)4
J.Mol.Biol., 327, 2003
1MF5
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BU of 1mf5 by Molmil
GCATGCT Quadruplex
Descriptor: 5'-D(*GP*CP*AP*TP*GP*CP*T)-3', COBALT HEXAMMINE(III)
Authors:Thorpe, J.H, Teixeira, S.C.M, Gale, B.C, Cardin, C.J.
Deposit date:2002-08-09
Release date:2003-02-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystal structure of the complementary quadruplex formed by d(GCATGCT) at atomic resolution
Nucleic Acids Res., 31, 2003
1M6G
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BU of 1m6g by Molmil
Structural Characterisation of the Holliday Junction TCGGTACCGA
Descriptor: 5'-D(*TP*CP*GP*GP*TP*AP*CP*CP*GP*A)-3', STRONTIUM ION
Authors:Thorpe, J.H, Gale, B.C, Teixeira, S.C.M, Cardin, C.J.
Deposit date:2002-07-16
Release date:2003-05-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.652 Å)
Cite:Conformational and hydration effects of site-selective sodium, calcium and strontium ion binding to the DNA Holliday junction structure d(TCGGTACCGA)(4)
J.Mol.Biol., 327, 2003
6HHO
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BU of 6hho by Molmil
Crystal structure of RIP1 kinase in complex with GSK547
Descriptor: 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile, Receptor-interacting serine/threonine-protein kinase 1
Authors:Thorpe, J.H, Harris, P.A.
Deposit date:2018-08-28
Release date:2018-12-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.49 Å)
Cite:RIP1 Kinase Drives Macrophage-Mediated Adaptive Immune Tolerance in Pancreatic Cancer.
Cancer Cell, 34, 2018
452D
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BU of 452d by Molmil
ACRIDINE BINDING TO DNA
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3')
Authors:Thorpe, J.H, Todd, A.K, Cardin, C.J.
Deposit date:1999-02-18
Release date:2003-03-04
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethlyamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5Br-U)ACG)2 at 1.3-angstrom resolution
J.Med.Chem., 42, 1999
6OCQ
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BU of 6ocq by Molmil
Crystal structure of RIP1 kinase in complex with a pyrrolidine
Descriptor: 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION
Authors:Thorpe, J.H, Harris, P.A.
Deposit date:2019-03-25
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.793 Å)
Cite:Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
1EG6
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BU of 1eg6 by Molmil
CRYSTAL STRUCTURE ANALYSIS OF D(CG(5-BRU)ACG) COMPLEXES TO A PHENAZINE
Descriptor: 5'-D(*CP*GP*(BRO)UP*AP*CP*G)-3', 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ETHYL)-AMIDE, BROMIDE ION, ...
Authors:Cardin, C.J, Denny, W.A, Hobbs, J.R, Thorpe, J.H.
Deposit date:2000-02-14
Release date:2001-01-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Guanine specific binding at a DNA junction formed by d[CG(5-BrU)ACG](2) with a topoisomerase poison in the presence of Co(2+) ions.
Biochemistry, 39, 2000
6SKB
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BU of 6skb by Molmil
Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A
Descriptor: 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, ...
Authors:Thorpe, J.H.
Deposit date:2019-08-15
Release date:2019-09-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
6SKD
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BU of 6skd by Molmil
Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A
Descriptor: 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide, GLYCEROL, Kallikrein-6, ...
Authors:Thorpe, J.H.
Deposit date:2019-08-15
Release date:2019-09-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
6SKC
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BU of 6skc by Molmil
Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3448330A
Descriptor: 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide, BENZAMIDINE, GLYCEROL, ...
Authors:Thorpe, J.H.
Deposit date:2019-08-15
Release date:2019-09-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
6QH9
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BU of 6qh9 by Molmil
Crystal Structure of Human Kallikrein 6 in complex with GSK3239861A
Descriptor: (3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide, (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide, GLYCEROL, ...
Authors:Thorpe, J.H.
Deposit date:2019-01-16
Release date:2019-02-06
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
6QHC
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BU of 6qhc by Molmil
Crystal Structure of Human Kallikrein 6 in complex with GSK358180B
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Kallikrein-6, ...
Authors:Thorpe, J.H.
Deposit date:2019-01-16
Release date:2019-02-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
6QHA
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BU of 6qha by Molmil
Crystal Structure of Human Kallikrein 6 in complex with GSK3205388B
Descriptor: GLYCEROL, Kallikrein-6, UNKNOWN ATOM OR ION, ...
Authors:Thorpe, J.H.
Deposit date:2019-01-16
Release date:2019-02-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
6QHB
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BU of 6qhb by Molmil
Crystal Structure of Human Kallikrein 6 in complex with GSK578724A
Descriptor: GLYCEROL, Kallikrein-6, ~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide
Authors:Thorpe, J.H.
Deposit date:2019-01-16
Release date:2019-02-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
6R5F
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BU of 6r5f by Molmil
Crystal structure of RIP1 kinase in complex with DHP77
Descriptor: Receptor-interacting serine/threonine-protein kinase 1, [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
Authors:Thorpe, J.H, Campobasso, N, Harris, P.A.
Deposit date:2019-03-25
Release date:2019-05-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
6RLN
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BU of 6rln by Molmil
Crystal structure of RIP1 kinase in complex with GSK3145095
Descriptor: Receptor-interacting serine/threonine-protein kinase 1, ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
Authors:Thorpe, J.H, Harris, P.A.
Deposit date:2019-05-02
Release date:2019-07-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Identification of a RIP1 Kinase Inhibitor Clinical Candidate (GSK3145095) for the Treatment of Pancreatic Cancer.
Acs Med.Chem.Lett., 10, 2019
367D
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BU of 367d by Molmil
1.2 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/5-BROMO-9-AMINO-DACA COMPLEX
Descriptor: 5'-D(*CP*GP*(BRU)P*AP*CP*G)-3', 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE, BROMIDE ION
Authors:Todd, A.K, Adams, A, Thorpe, J.H, Denny, W.A, Cardin, C.J.
Deposit date:1997-12-19
Release date:2003-03-04
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethlyamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5Br-U)ACG)2 at 1.3-angstrom resolution
J.Med.Chem., 42, 1999
366D
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BU of 366d by Molmil
1.3 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/6-BROMO-9-AMINO-DACA COMPLEX
Descriptor: 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE, DNA (5'-D(*CP*GP*(BRU)P*AP*CP*G)-3')
Authors:Todd, A.K, Adams, A, Thorpe, J.H, Denny, W.A, Cardin, C.J.
Deposit date:1997-12-19
Release date:1999-04-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethylamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5-BrU)ACG)2 at 1.3-A resolution.
J.Med.Chem., 42, 1999

 

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