7RT1
 
 | | Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | 分子名称: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | 登録日 | 2021-08-12 | | 公開日 | 2021-12-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
|
|
7RT2
 | | Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | 分子名称: | 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... | | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | 登録日 | 2021-08-12 | | 公開日 | 2021-12-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
|
|
7RT4
 | | KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | | 分子名称: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | 登録日 | 2021-08-12 | | 公開日 | 2021-12-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
|
|
6CBN
 | | x-ray structure of NeoB from streptomyces fradiae in complex with PLP and neomycin (as the external aldimine) at pH 7.5 | | 分子名称: | (1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, 1,2-ETHANEDIOL, Neamine transaminase NeoN | | 著者 | Thoden, J.B, Dow, G.T, Holden, H.M. | | 登録日 | 2018-02-03 | | 公開日 | 2018-02-21 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | The three-dimensional structure of NeoB: An aminotransferase involved in the biosynthesis of neomycin.
Protein Sci., 27, 2018
|
|
6FWZ
 | | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) in complex with UDP-GlcNAc | | 分子名称: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, MAGNESIUM ION, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, ... | | 著者 | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | 登録日 | 2018-03-07 | | 公開日 | 2018-07-25 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design.
Cell, 175, 2018
|
|
7EFR
 | | Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (T27W,N330Y) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | | 著者 | Lu, G.W, Ye, F, Lin, X. | | 登録日 | 2021-03-23 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.494 Å) | | 主引用文献 | S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis.
Signal Transduct Target Ther, 6, 2021
|
|
7EFP
 | | Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (S19W,N330Y) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | | 著者 | Lu, G.W, Ye, F, Lin, X. | | 登録日 | 2021-03-22 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.698 Å) | | 主引用文献 | S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis.
Signal Transduct Target Ther, 6, 2021
|
|
7RUN
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor. | | 分子名称: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret | | 著者 | Lee, C.C, Spraggon, G. | | 登録日 | 2021-08-17 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (3.51 Å) | | 主引用文献 | Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors.
Acs Med.Chem.Lett., 12, 2021
|
|
7SCY
 | | Nuc147 bound to single BRCT | | 分子名称: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | | 著者 | Muthurajan, U.M, Rudolph, J.R. | | 登録日 | 2021-09-29 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer.
Mol.Cell, 81, 2021
|
|
7SCZ
 | | Nuc147 bound to multiple BRCTs | | 分子名称: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | | 著者 | Muthurajan, U.M, Rudolph, J. | | 登録日 | 2021-09-29 | | 公開日 | 2022-01-19 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer.
Mol.Cell, 81, 2021
|
|
6FP4
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,8-Naphthyridine-2-carboxylic acid | | 分子名称: | (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid, 1,8-naphthyridine-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | | 登録日 | 2018-02-09 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | | 主引用文献 | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
|
|
4O1U
 | |
6FQN
 | | Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, ... | | 著者 | De la Mora, E, Santoni, G, de Souza, J, Sussman, J, Silman, I, Baati, R, Weik, M, Nachon, F. | | 登録日 | 2018-02-14 | | 公開日 | 2018-08-29 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.30002666 Å) | | 主引用文献 | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
|
|
7DYY
 | |
6FO6
 | | CryoEM structure of bovine cytochrome bc1 in complex with the anti-malarial inhibitor SCR0911 | | 分子名称: | 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol, Cytochrome b, Cytochrome b-c1 complex subunit 1, ... | | 著者 | Johnson, R.M, Amporndanai, K, O'Neill, P.M, Fishwick, C.W.G, Jamson, A.H, Rawson, S.D, Hasnain, S.S, Antonyuk, S.V, Muench, S.P. | | 登録日 | 2018-02-06 | | 公開日 | 2018-02-28 | | 最終更新日 | 2019-12-11 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018
|
|
4AZY
 | | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10) | | 分子名称: | (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ... | | 著者 | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | | 登録日 | 2012-06-27 | | 公開日 | 2012-10-17 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
J. Med. Chem., 55, 2012
|
|
6D3E
 | | PPARg LBD in Complex with SR1988 | | 分子名称: | 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma | | 著者 | Frkic, R.L, Bruning, J.B. | | 登録日 | 2018-04-15 | | 公開日 | 2019-02-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.395 Å) | | 主引用文献 | Structural and Dynamic Elucidation of a Non-acid PPARgammaPartial Agonist: SR1988.
Nucl Receptor Res, 5, 2018
|
|
6CBO
 | | X-ray structure of GenB1 from micromonospora echinospora in complex with neamine and PLP (as the external aldimine) | | 分子名称: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside, 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ... | | 著者 | Dow, G.T, Thoden, J.B, Holden, H.M. | | 登録日 | 2018-02-03 | | 公開日 | 2018-02-21 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The three-dimensional structure of NeoB: An aminotransferase involved in the biosynthesis of neomycin.
Protein Sci., 27, 2018
|
|
7DZ1
 | |
6FTZ
 | | COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 6 | | 分子名称: | Complement factor D, ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide | | 著者 | Ostermann, N. | | 登録日 | 2018-02-26 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
|
|
7DZ0
 | |
7DYZ
 | |
6FVG
 | | The Structure of CK2alpha with CCh507 bound | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate | | 著者 | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | | 登録日 | 2018-03-02 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Sci Rep, 9, 2019
|
|
6FUH
 | | Complement factor D in complex with the inhibitor (4-((3-(aminomethyl)phenyl)amino)quinazolin-2-yl)-L-valine | | 分子名称: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid, Complement factor D | | 著者 | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | | 登録日 | 2018-02-27 | | 公開日 | 2018-06-06 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
|
|
6CEZ
 | |
