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PDB: 17 件
6Y8N
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BU of 6y8n by Molmil
Mycobacterium thermoresistibile GyrB21 in complex with Redx03863
分子名称: 1,2-ETHANEDIOL, 4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, ...
著者Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A.
登録日2020-03-05
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
6Y8O
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Mycobacterium smegmatis GyrB 22kDa ATPase sub-domain in complex with novobiocin
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DNA gyrase subunit B, ...
著者Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A.
登録日2020-03-05
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
6Y8L
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Mycobacterium thermoresistibile GyrB21 in complex with novobiocin
分子名称: 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN, ...
著者Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A.
登録日2020-03-05
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
7P2W
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E.coli GyrB24 with inhibitor LMD92 (EBL2682)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ...
著者Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
7P2M
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BU of 7p2m by Molmil
E.coli GyrB24 with inhibitor LMD43 (EBL2560)
分子名称: 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION
著者Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
6S1J
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BU of 6s1j by Molmil
Crystal Structure of DYRK1A with small molecule inhibitor
分子名称: 1,2-ETHANEDIOL, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, DIMETHYL SULFOXIDE, ...
著者Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
登録日2019-06-18
公開日2019-06-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.408 Å)
主引用文献Kinase Scaffold Repurposing in the Public Domain
To be published
6S1I
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Crystal Structure of DYRK1A with small molecule inhibitor
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, TETRAETHYLENE GLYCOL, ...
著者Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
登録日2019-06-18
公開日2019-06-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.
Acs Med.Chem.Lett., 11, 2020
7P2X
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E.coli GyrB24 with inhibitor KOB20 (EBL2583)
分子名称: (2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION
著者Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Benek, O, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献E.coli GyrB24 with inhibitor KOB20 (EBL2583)
TO BE PUBLISHED
7P2N
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E.coli GyrB24 with inhibitor LSJ38 (EBL2684)
分子名称: 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION
著者Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Exploring the 5-Substituted 2-Aminobenzothiazole-Based DNA Gyrase B Inhibitors Active against ESKAPE Pathogens.
Acs Omega, 8, 2023
6S11
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Crystal Structure of DYRK1A with small molecule inhibitor
分子名称: 6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
登録日2019-06-18
公開日2019-06-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.445 Å)
主引用文献Kinase Scaffold Repurposing in the Public Domain
To be published
6S14
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BU of 6s14 by Molmil
Crystal Structure of DYRK1A with small molecule inhibitor
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
著者Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
登録日2019-06-18
公開日2019-06-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Kinase Scaffold Repurposing in the Public Domain
To be published
6S17
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BU of 6s17 by Molmil
Crystal Structure of DYRK1A with small molecule inhibitor
分子名称: 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ...
著者Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
登録日2019-06-18
公開日2019-06-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Kinase Scaffold Repurposing in the Public Domain
To be published
6S1H
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BU of 6s1h by Molmil
Crystal Structure of DYRK1A with small molecule inhibitor
分子名称: 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ...
著者Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
登録日2019-06-18
公開日2019-06-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Kinase Scaffold Repurposing in the Public Domain
To be published
6S1B
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BU of 6s1b by Molmil
Crystal Structure of DYRK1A with small molecule inhibitor
分子名称: 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ...
著者Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
登録日2019-06-18
公開日2019-06-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Kinase Scaffold Repurposing in the Public Domain
To be published
6T1H
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BU of 6t1h by Molmil
OXA-51-like beta-lactamase OXA-66
分子名称: Beta-lactamase OXA-66, ZINC ION
著者Takebayashi, Y, Chirgadze, D, Henderson, S, Warburton, P.J, Evans, B.E.
登録日2019-10-04
公開日2020-10-14
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of the OXA-51-like beta-lactamase OXA-66
To Be Published
7S3B
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BU of 7s3b by Molmil
Crystal structure of intact U2AF65 RRM-region bound to AdML-G5 oligonucleotide
分子名称: DI(HYDROXYETHYL)ETHER, DNA/RNA (5'-R(P*UP*UP*(UD)P*GP*U)-D(P*(BRU))-R(P*CP*C)-3'), Splicing factor U2AF 65 kDa subunit
著者Jenkins, J.L, Henderson, S, Kielkopf, C.L.
登録日2021-09-05
公開日2022-05-25
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Pre-mRNA splicing factor U2AF2 recognizes distinct conformations of nucleotide variants at the center of the pre-mRNA splice site signal.
Nucleic Acids Res., 50, 2022
7S3A
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BU of 7s3a by Molmil
Crystal structure of intact U2AF65 RRM-region bound to AdML-C5 oligonucleotide
分子名称: DNA/RNA (5'-R(P*UP*UP*(UD)P*CP*U)-D(P*(BRU))-R(P*CP*C)-3'), SODIUM ION, Splicing factor U2AF 65 kDa subunit
著者Jenkins, J.L, Henderson, S, Kielkopf, C.L.
登録日2021-09-05
公開日2022-05-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Pre-mRNA splicing factor U2AF2 recognizes distinct conformations of nucleotide variants at the center of the pre-mRNA splice site signal.
Nucleic Acids Res., 50, 2022

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件を2024-07-31に公開中

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