8CEW
| Crystal structure of human DNA cross-link repair 1A in complex with N-hydroxyimide inhibitor H1 | 分子名称: | 6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione, DIMETHYL SULFOXIDE, DNA cross-link repair 1A protein, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | 登録日 | 2023-02-02 | 公開日 | 2024-02-21 | 最終更新日 | 2024-09-11 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target. Chem Sci, 15, 2024
|
|
8CF0
| Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2 | 分子名称: | 9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione, DIMETHYL SULFOXIDE, DNA cross-link repair 1A protein, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | 登録日 | 2023-02-02 | 公開日 | 2024-02-21 | 最終更新日 | 2024-09-11 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target. Chem Sci, 15, 2024
|
|
8CG9
| Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor | 分子名称: | 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione, 1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione, DNA cross-link repair 1A protein, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | 登録日 | 2023-02-03 | 公開日 | 2024-02-21 | 最終更新日 | 2024-09-11 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target. Chem Sci, 15, 2024
|
|
2ZGG
| |
2ZGD
| |
6RBI
| Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol | 分子名称: | 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | 著者 | Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | 登録日 | 2019-04-10 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol To Be Published
|
|
6RBJ
| Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol | 分子名称: | 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, CHLORIDE ION, ... | 著者 | Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | 登録日 | 2019-04-10 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.093 Å) | 主引用文献 | Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol To Be Published
|
|
5J4R
| |
6RZ0
| |
6RPN
| Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308. | 分子名称: | (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, Beta-lactamase VIM-2, ... | 著者 | Parkova, A, Lucic, A, Brem, J, McDonough, M.A, Langley, G.W, Schofield, C.J. | 登録日 | 2019-05-14 | 公開日 | 2020-03-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.409 Å) | 主引用文献 | Broad Spectrum beta-Lactamase Inhibition by a Thioether Substituted Bicyclic Boronate. Acs Infect Dis., 6, 2020
|
|
5J8X
| CRYSTAL STRUCTURE OF E. COLI PBP5 WITH 2C | 分子名称: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, D-alanyl-D-alanine carboxypeptidase DacA | 著者 | Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J. | 登録日 | 2016-04-08 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | 主引用文献 | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates. Nat Commun, 7, 2016
|
|
6RUJ
| |
5JMX
| Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305 | 分子名称: | (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | 著者 | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, Brem, J. | 登録日 | 2016-04-29 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
|
|
6S0I
| |
6RMF
| Crystal structure of NDM-1 with VNRX-5133 | 分子名称: | (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide, (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, Metallo-beta-lactamase type 2, ... | 著者 | Hinchliffe, P, Spencer, J, Brem, J, Schofield, C.J. | 登録日 | 2019-05-06 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases. J.Med.Chem., 62, 2019
|
|
6T5Y
| Crystal structure of AmpC from E.coli with Zidebactam (WCK 5107) | 分子名称: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, Beta-lactamase, CHLORIDE ION, ... | 著者 | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | 登録日 | 2019-10-17 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes. Antimicrob.Agents Chemother., 65, 2021
|
|
6T3D
| Crystal structure of AmpC from E.coli | 分子名称: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | 著者 | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | 登録日 | 2019-10-10 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli . Biomolecules, 10, 2020
|
|
7BMI
| Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 3-fluoropyridine-2,4-dicarboxylic acid, and factor X substrate peptide fragment (39mer-4Ser) | 分子名称: | 3-fluoranylpyridine-2,4-dicarboxylic acid, Aspartyl/asparaginyl beta-hydroxylase, Coagulation factor X, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2021-01-20 | 公開日 | 2021-06-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Fluorinated derivatives of pyridine-2,4-dicarboxylate are potent inhibitors of human 2-oxoglutarate dependent oxygenases J Fluor Chem, 247, 2021
|
|
7BMJ
| Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 5-fluoropyridine-2,4-dicarboxylic acid, and factor X substrate peptide fragment (39mer-4Ser) | 分子名称: | 5-fluoranylpyridine-2,4-dicarboxylic acid, Aspartyl/asparaginyl beta-hydroxylase, Coagulation factor X, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2021-01-20 | 公開日 | 2021-06-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Fluorinated derivatives of pyridine-2,4-dicarboxylate are potent inhibitors of human 2-oxoglutarate dependent oxygenases J Fluor Chem, 247, 2021
|
|
7B3U
| OXA-10 beta-lactamase with covalent modification | 分子名称: | Beta-lactamase OXA-10, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | 著者 | Lang, P.A, Brem, J, Schofield, C.J. | 登録日 | 2020-12-01 | 公開日 | 2022-01-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.598 Å) | 主引用文献 | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7B3S
| OXA-10 beta-lactamase with S67Dha modification | 分子名称: | Beta-lactamase OXA-10, CARBON DIOXIDE, SODIUM ION, ... | 著者 | Lang, P.A, Brem, J, Schofield, C.J. | 登録日 | 2020-12-01 | 公開日 | 2022-01-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7B3R
| |
7E6J
| Aspartyl/Asparaginyl beta-hydroxylase (AspH) H725A in complex with Factor X peptide fragment (39mer-4Ser) | 分子名称: | Aspartyl/asparaginyl beta-hydroxylase, GLYCEROL, PROPANOIC ACID, ... | 著者 | Nakashima, Y, Brasnett, A, Brewitz, L, Schofield, C.J. | 登録日 | 2021-02-22 | 公開日 | 2021-06-30 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Human Oxygenase Variants Employing a Single Protein Fe II Ligand Are Catalytically Active. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7E8Z
| Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with SS81 | 分子名称: | 2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | 著者 | Tam, N.Y, Ng, Y.M, Shishodia, S, McDonough, M.A, Schofield, C.J, Aik, W.S. | 登録日 | 2021-03-03 | 公開日 | 2021-10-13 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem., 64, 2021
|
|
5A87
| Crystal structure of the metallo-beta-lactamase VIM-5 | 分子名称: | GLYCEROL, METALLO-BETA-LACTAMASE VIM-5, ZINC ION | 著者 | Brem, J, Duzgun, A.O, McDonough, M.A, Schofield, C.J. | 登録日 | 2015-07-13 | 公開日 | 2015-12-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Comparison of Verona Integron-Borne Metallo-beta-Lactamase (VIM) Variants Reveals Differences in Stability and Inhibition Profiles. Antimicrob. Agents Chemother., 60, 2015
|
|