Author results

1JUC
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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:2011-07-13
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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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:2019-07-24
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
1M6G
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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:2019-07-24
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
1MF5
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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:2011-07-13
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
6QFE
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 5 IN COMPLEX WITH GSK144
Descriptor:Kallikrein-5, N-ACETYL-D-GLUCOSAMINE, SODIUM ION, ...
Authors:Thorpe, J.H.
Deposit date:2019-01-10
Release date:2019-05-08
Last modified:2019-05-15
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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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 IN COMPLEX WITH GSK144
Descriptor:Kallikrein-6, 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL
Authors:Thorpe, J.H.
Deposit date:2019-01-10
Release date:2019-05-08
Last modified:2019-05-15
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
6QFG
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 (I218Y) IN COMPLEX WITH GSK144
Descriptor:Kallikrein-6, GLYCEROL, 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:2019-05-15
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
6QFH
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 (N217D/I218Y/K224R) IN COMPLEX WITH GSK144.
Descriptor:Kallikrein-6, 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL
Authors:Thorpe, J.H.
Deposit date:2019-01-10
Release date:2019-05-08
Last modified:2019-05-15
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
6SZG
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ACINETOBACTER BAUMANNII UNDECAPRENYL PYROPHOSPHATE SYNTHASE (AB-UPPS) IN COMPLEX WITH GR839 AND GSK513
Descriptor:Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific), 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid, (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone, ...
Authors:Thorpe, J.H.
Deposit date:2019-10-02
Release date:2020-01-22
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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ACINETOBACTER BAUMANNII UNDECAPRENYL PYROPHOSPHATE SYNTHASE (AB-UPPS) IN COMPLEX WITH GW197
Descriptor:Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific), CALCIUM ION, 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile
Authors:Thorpe, J.H.
Deposit date:2019-10-02
Release date:2020-01-22
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
1EG6
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CRYSTAL STRUCTURE ANALYSIS OF D(CG(5-BRU)ACG) COMPLEXES TO A PHENAZINE
Descriptor:5'-D(*CP*GP*(BRO)UP*AP*CP*G)-3', COBALT (III) ION, 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:2011-07-13
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
452D
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ACRIDINE BINDING TO DNA
Descriptor:DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE, (4S)-2-METHYL-2,4-PENTANEDIOL
Authors:Thorpe, J.H., Todd, A.K., Cardin, C.J.
Deposit date:1999-02-18
Release date:2003-03-04
Last modified:2011-07-13
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
6HHO
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CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH GSK547
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile
Authors:Thorpe, J.H., Harris, P.A.
Deposit date:2018-08-28
Release date:2018-12-12
Method:X-RAY DIFFRACTION (3.49 Å)
Cite:RIP1 Kinase Drives Macrophage-Mediated Adaptive Immune Tolerance in Pancreatic Cancer.
Cancer Cell, 34, 2018
6OCQ
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CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH A PYRROLIDINE
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, SULFATE ION
Authors:Thorpe, J.H., Harris, P.A.
Deposit date:2019-03-25
Release date:2019-05-08
Last modified:2019-06-05
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
6QH9
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 IN COMPLEX WITH GSK3239861A
Descriptor:Kallikrein-6, UNKNOWN ATOM OR ION, (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide, ...
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
6QHA
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 IN COMPLEX WITH GSK3205388B
Descriptor:Kallikrein-6, GLYCEROL, UNKNOWN ATOM OR ION, ...
Authors:Thorpe, J.H.
Deposit date:2019-01-16
Release date:2019-02-06
Last modified:2019-02-27
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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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 IN COMPLEX WITH GSK578724A
Descriptor:Kallikrein-6, ~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide, GLYCEROL
Authors:Thorpe, J.H.
Deposit date:2019-01-16
Release date:2019-02-06
Last modified:2019-02-27
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
6QHC
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 IN COMPLEX WITH GSK358180B
Descriptor:Kallikrein-6, GLYCEROL, N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE, ...
Authors:Thorpe, J.H.
Deposit date:2019-01-16
Release date:2019-02-06
Last modified:2019-02-27
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
6R5F
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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:2019-08-21
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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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
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
6SKB
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 (N217D/I218Y/K224R) IN COMPLEX WITH GSK3496783A
Descriptor:Kallikrein-6, 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, ...
Authors:Thorpe, J.H.
Deposit date:2019-08-15
Release date:2019-09-25
Last modified:2019-10-02
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
6SKC
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 (I218Y) IN COMPLEX WITH GSK3448330A
Descriptor:Kallikrein-6, 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide, BENZAMIDINE, ...
Authors:Thorpe, J.H.
Deposit date:2019-08-15
Release date:2019-09-25
Last modified:2019-10-02
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
6SKD
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CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 (I218Y) IN COMPLEX WITH GSK3397892A
Descriptor:Kallikrein-6, UNKNOWN ATOM OR ION, 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide, ...
Authors:Thorpe, J.H.
Deposit date:2019-08-15
Release date:2019-09-25
Last modified:2019-10-02
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
1K2L
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STRUCTURAL CHARACTERIZATION OF BISINTERCALATION IN HIGHER-ORDER DNA AT A JUNCTION-LIKE QUADRUPLEX
Descriptor:5'-D(*CP*GP*TP*AP*CP*G)-3', COBALT (II) ION, BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBOXAMIDE
Authors:Teixeira, S.C.M., Thorpe, J.H., Todd, A.K., Powell, H.R., Adams, A., Wakelin, L.P.G., Denny, W.A., Cardin, C.J.
Deposit date:2001-09-28
Release date:2002-10-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Characterisation of Bisintercalation in Higher-order DNA at a Junction-like Quadruplex
J.MOL.BIOL., 323, 2002
1M69
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ATOMIC RESOLUTION STRUCTURE OF 5BR-9AMINO-DACA WITH D[CGTACG]2
Descriptor:5'-D(*CP*GP*TP*AP*CP*G)-3', 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CARBOXAMIDE, SPERMINE
Authors:Teixeira, S.C.M., Thorpe, J.H., Todd, A.K., Cardin, C.J.
Deposit date:2002-07-15
Release date:2003-08-19
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Heavy Going: the Atomic Resolution Structure of a Topoisomerase II Poison Intercalating into DNA in Multiple Orientations Also Reveals a Multiple Adenine-Thymine Hydrogen Bonding Pattern
To be Published
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