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PDB: 115 件
3HPZ
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BU of 3hpz by Molmil
Crystal structure of Mycobacterium tuberculosis LeuA complexed with bromopyruvate
分子名称: 2-isopropylmalate synthase, Bromopyruvate, CHLORIDE ION, ...
著者Koon, N, Squire, C.J, Baker, E.N.
登録日2009-06-05
公開日2010-05-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Probing the active site of M. tuberculosis LeuA
To be Published
3HPS
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BU of 3hps by Molmil
Crystal structure of Mycobacterium tuberculosis LeuA complexed with ketoisocaproate (KIC)
分子名称: 2-OXO-4-METHYLPENTANOIC ACID, 2-isopropylmalate synthase, GLYCEROL, ...
著者Koon, N, Squire, C.J, Baker, E.N.
登録日2009-06-04
公開日2010-05-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Probing the active site of M. tuberculosis LeuA
To be Published
2F00
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BU of 2f00 by Molmil
Escherichia coli MurC
分子名称: MAGNESIUM ION, UDP-N-acetylmuramate--L-alanine ligase
著者Deva, T, Baker, E.N, Squire, C.J, Smith, C.A.
登録日2005-11-10
公開日2006-10-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of Escherichia coliUDP-N-acetylmuramoyl:L-alanine ligase (MurC).
Acta Crystallogr.,Sect.D, 62, 2006
7UI8
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BU of 7ui8 by Molmil
Intramolecular ester bond-containing repeat domain from E. columbae adhesin (split and religated)
分子名称: GLY-ASP-THR-LYS-HIS-GLU-VAL-ARG-HIS-GLU-ASN-PRO-GLN-ASP-GLU-ALA-GLN-THR-ILE-VAL-VAL-ASN-LYS, Split ester bond-containing adhesin repeat domain
著者Wardega, J.K, Squire, C.J, Young, P.G.
登録日2022-03-28
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.373 Å)
主引用文献Intramolecular ester bond-containing repeat domain from E. columbae adhesin (split and religated)
To Be Published
6ANN
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BU of 6ann by Molmil
Structure of cyclic D-Leu-N-methyl-D-Phe-2-Abz-D-Ala at 0.76 Angstrom
分子名称: ETHANOL, cyclic DLE-ZAE-BE2-DAL
著者Cameron, A.J, Sarojini, V, Squire, C.J.
登録日2017-08-14
公開日2017-11-15
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (0.76 Å)
主引用文献Crystal and NMR Structures of a Peptidomimetic beta-Turn That Provides Facile Synthesis of 13-Membered Cyclic Tetrapeptides.
Chem Asian J, 12, 2017
302D
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BU of 302d by Molmil
META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL IN' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2
分子名称: 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION
著者Clark, G.R, Squire, C.J, Gray, E.J, Leupin, W, Neidle, S.
登録日1996-06-26
公開日1997-01-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Designer DNA-binding drugs: the crystal structure of a meta-hydroxy analogue of Hoechst 33258 bound to d(CGCGAATTCGCG)2.
Nucleic Acids Res., 24, 1996
303D
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BU of 303d by Molmil
META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL OUT' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2
分子名称: 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION
著者Clark, G.R, Squire, C.J, Gray, E.J, Leupin, W, Neidle, S.
登録日1996-06-26
公開日1997-01-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Designer DNA-binding drugs: the crystal structure of a meta-hydroxy analogue of Hoechst 33258 bound to d(CGCGAATTCGCG)2.
Nucleic Acids Res., 24, 1996
7UC3
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BU of 7uc3 by Molmil
Intramolecular ester bond-containing repeat domain from G. bergeri adhesin
分子名称: Adhesin, MAGNESIUM ION
著者Wardega, J.K, Squire, C.J, Young, P.G.
登録日2022-03-15
公開日2023-03-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.442 Å)
主引用文献Intramolecular ester bond-containing repeat domain from G. bergeri adhesin
To Be Published
4XOO
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BU of 4xoo by Molmil
FMN complex of coenzyme F420:L-glutamate ligase (FbiB) from Mycobacterium tuberculosis (C-terminal domain)
分子名称: Coenzyme F420:L-glutamate ligase, FLAVIN MONONUCLEOTIDE
著者Rehan, A.M, Bashiri, G, Baker, H.M, Baker, E.N, Squire, C.J.
登録日2015-01-16
公開日2016-02-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Elongation of the Poly-gamma-glutamate Tail of F420 Requires Both Domains of the F420: gamma-Glutamyl Ligase (FbiB) of Mycobacterium tuberculosis.
J.Biol.Chem., 291, 2016
4XOQ
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BU of 4xoq by Molmil
F420 complex of coenzyme F420:L-glutamate ligase (FbiB) from Mycobacterium tuberculosis (C-terminal domain)
分子名称: COENZYME F420, Coenzyme F420:L-glutamate ligase, SULFATE ION
著者Rehan, A.M, Bashiri, G, Baker, H.M, Baker, E.N, Squire, C.J.
登録日2015-01-16
公開日2016-02-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Elongation of the Poly-gamma-glutamate Tail of F420 Requires Both Domains of the F420: gamma-Glutamyl Ligase (FbiB) of Mycobacterium tuberculosis.
J.Biol.Chem., 291, 2016
4XOM
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BU of 4xom by Molmil
Coenzyme F420:L-glutamate ligase (FbiB) from Mycobacterium tuberculosis (C-terminal domain).
分子名称: Coenzyme F420:L-glutamate ligase, SULFATE ION
著者Rehan, A.M, Bashiri, G, Baker, H.M, Baker, E.N, Squire, C.J.
登録日2015-01-16
公開日2016-02-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Elongation of the Poly-gamma-glutamate Tail of F420 Requires Both Domains of the F420: gamma-Glutamyl Ligase (FbiB) of Mycobacterium tuberculosis.
J.Biol.Chem., 291, 2016
6C1B
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BU of 6c1b by Molmil
FGFR1 kinase complex with inhibitor SN37118
分子名称: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1
著者Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
登録日2018-01-04
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1C
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BU of 6c1c by Molmil
FGFR1 kinase complex with inhibitor SN37116
分子名称: 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION
著者Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
登録日2018-01-04
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C19
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BU of 6c19 by Molmil
FGFR1 kinase complex with inhibitor SN36985
分子名称: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION
著者Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
登録日2018-01-04
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1O
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BU of 6c1o by Molmil
FGFR1 kinase domain complexed with FIIN-1
分子名称: Fibroblast growth factor receptor 1, N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide, SULFATE ION
著者Kalyukina, M, Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
登録日2018-01-05
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献A new class of FGFR1 inhibitors
To Be Published
6C18
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BU of 6c18 by Molmil
FGFR1 kinase complex with inhibitor SN37115
分子名称: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION
著者Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
登録日2018-01-04
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
5UR1
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BU of 5ur1 by Molmil
FGFR1 kinase domain complex with SN37333 in reversible binding mode
分子名称: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1
著者Yosaatmadja, Y, Paik, W.-K, Smaill, J.B, Squire, C.J.
登録日2017-02-09
公開日2017-05-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献2-Oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidinyl derivatives as new irreversible pan fibroblast growth factor receptor (FGFR) inhibitors.
Eur J Med Chem, 135, 2017
444D
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BU of 444d by Molmil
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX
分子名称: 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3')
著者Clark, G.R, Squire, C.J, Martin, R.F, White, J.
登録日1999-01-14
公開日2000-02-02
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
442D
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BU of 442d by Molmil
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX
分子名称: 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION
著者Clark, G.R, Squire, C.J, Martin, R.F, White, J.
登録日1999-01-14
公開日2000-02-02
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
4WKQ
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BU of 4wkq by Molmil
1.85 angstrom structure of EGFR kinase domain with gefitinib
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, Gefitinib, ...
著者Yosaatmadja, Y, Squire, C.J.
登録日2014-10-03
公開日2014-11-05
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献1.85 angstrom structure of EGFR kinase domain with gefitinib
To Be Published
6NVL
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BU of 6nvl by Molmil
FGFR1 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide
分子名称: Fibroblast growth factor receptor 1, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide, SULFATE ION
著者Lin, X, Smaill, J.B, Squire, C.J.
登録日2019-02-05
公開日2019-07-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
6MW0
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BU of 6mw0 by Molmil
Mle-Phe-Mle-D-Phe. Linear tetrapeptide related to pseudoxylallemycin A.
分子名称: METHANOL, Mle-Phe-Mle-D-Phe Linear tetrapeptide related to pseudoxylallemycin A
著者Cameron, A.J, Harris, P.W.R, Brimble, M.A, Squire, C.J.
登録日2018-10-29
公開日2019-09-11
実験手法X-RAY DIFFRACTION (0.78 Å)
主引用文献Investigations of the key macrolactamisation step in the synthesis of cyclic tetrapeptide pseudoxylallemycin A.
Org.Biomol.Chem., 17, 2019
6MZQ
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BU of 6mzq by Molmil
TAS-120 in reversible binding mode with FGFR1
分子名称: 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1
著者Kalyukina, M, Squire, C.J.
登録日2018-11-05
公開日2019-01-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
6MZW
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BU of 6mzw by Molmil
TAS-120 covalent complex with FGFR1
分子名称: 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1, SULFATE ION
著者Kalyukina, M, Squire, C.J.
登録日2018-11-05
公開日2019-01-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
6MVZ
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BU of 6mvz by Molmil
Mle-Phe-Mle-Phe. Linear precursor of pseudoxylallemycin A.
分子名称: Linear precursor of pseudoxylallemycin A, trifluoroacetic acid
著者Cameron, A.J, Harris, P.W.R, Brimble, M.A, Squire, C.J.
登録日2018-10-29
公開日2019-09-11
実験手法X-RAY DIFFRACTION (0.83 Å)
主引用文献Investigations of the key macrolactamisation step in the synthesis of cyclic tetrapeptide pseudoxylallemycin A.
Org.Biomol.Chem., 17, 2019

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