7NRW
| Human myelin protein P2 mutant M114T | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Myelin P2 protein, ... | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | Deposit date: | 2021-03-04 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants. Febs J., 288, 2021
|
|
7NSR
| Myelin protein P2 I50del | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Myelin P2 protein, ... | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | Deposit date: | 2021-03-08 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants. Febs J., 288, 2021
|
|
6MQ9
| Crystal Structure of GTPase Domain of Human Septin 12 in complex with GMPPNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Septin-12 | Authors: | Castro, D.K.S.V, Pereira, H.M, Brandao-Neto, J, Ulian, A.P.U, Garratt, R.C. | Deposit date: | 2018-10-09 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A complete compendium of crystal structures for the human SEPT3 subgroup reveals functional plasticity at a specific septin interface. Iucrj, 7, 2020
|
|
6MXT
| Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Endolysin, ... | Authors: | Masureel, M, Zou, Y, Picard, L.P, van der Westhuizen, E, Mahoney, J.P, Rodrigues, J.P.G.L.M, Mildorf, T.J, Dror, R.O, Shaw, D.E, Bouvier, M, Pardon, E, Steyaert, J, Sunahara, R.K, Weis, W.I, Zhang, C, Kobilka, B.K. | Deposit date: | 2018-10-31 | Release date: | 2018-11-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.95934224 Å) | Cite: | Structural insights into binding specificity, efficacy and bias of a beta2AR partial agonist. Nat. Chem. Biol., 14, 2018
|
|
7NW1
| Crystal structure of UFC1 in complex with UBA5 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Manoj Kumar, P, Padala, P, Isupov, M.N, Wiener, R. | Deposit date: | 2021-03-16 | Release date: | 2021-09-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for UFM1 transfer from UBA5 to UFC1. Nat Commun, 12, 2021
|
|
8PPL
| MERS-CoV Nsp1 bound to the human 43S pre-initiation complex | Descriptor: | 18S rRNA, 40S ribosomal protein S10, 40S ribosomal protein S11, ... | Authors: | Schubert, K, Karousis, E.D, Ban, I, Lapointe, C.P, Leibundgut, M, Baeumlin, E, Kummerant, E, Scaiola, A, Schoenhut, T, Ziegelmueller, J, Puglisi, J.D, Muehlemann, O, Ban, N. | Deposit date: | 2023-07-07 | Release date: | 2023-10-18 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.65 Å) | Cite: | Universal features of Nsp1-mediated translational shutdown by coronaviruses. Mol.Cell, 83, 2023
|
|
7PJR
| Notum_ARUK3000438 | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | Deposit date: | 2021-08-24 | Release date: | 2022-09-07 | Last modified: | 2023-03-22 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
|
|
7PLI
| DEAD-box helicase DbpA bound to single stranded RNA and ADP/BeF3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase DbpA, BERYLLIUM TRIFLUORIDE ION, ... | Authors: | Wurm, J.P. | Deposit date: | 2021-08-31 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for RNA-duplex unwinding by the DEAD-box helicase DbpA. Rna, 29, 2023
|
|
7PK3
| Notum_ARUK3001185 | Descriptor: | 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Vecchia, L, Hillier, J, Zhao, Y, Fish, P, Jones, E.Y. | Deposit date: | 2021-08-25 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
|
|
7PKV
| Notum_Inhibitor ARUK3000223 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Ruza, R, Zhao, Y, Fish, P, Jones, E.Y. | Deposit date: | 2021-08-26 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
|
|
5BPP
| Structure of human Leukotriene A4 hydrolase in complex with inhibitor 4AZ | Descriptor: | 2-(4-butoxyphenyl)-N-hydroxyacetamide, ACETATE ION, Leukotriene A-4 hydrolase, ... | Authors: | Huang, J, Dong, N.N, Xiao, Q, Ou, P.Y, Wu, D, Lu, W.Q. | Deposit date: | 2015-05-28 | Release date: | 2016-08-10 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Bufexamac ameliorates LPS-induced acute lung injury in mice by targeting LTA4H Sci Rep, 6, 2016
|
|
8F0Q
| Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the acylsulfonamide inhibitor GDC-0310 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
|
|
8F0P
| Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-1305 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.2 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
|
|
8F0S
| Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-9296 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
|
|
8F0R
| Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the arylsulfonamide inhibitor GNE-3565 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
|
|
6N1O
| Oxidized rat cytochrome c mutant (S47E) | Descriptor: | 1,2-ETHANEDIOL, Cytochrome c, somatic, ... | Authors: | Huttemann, M, Edwards, B.F.P. | Deposit date: | 2018-11-09 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Serine-47 phosphorylation of cytochromecin the mammalian brain regulates cytochromecoxidase and caspase-3 activity. Faseb J., 33, 2019
|
|
8EG6
| huCaspase-6 in complex with inhibitor 2a | Descriptor: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | Deposit date: | 2022-09-11 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6. J.Am.Chem.Soc., 145, 2023
|
|
8CFW
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H05 | Descriptor: | 6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H05 To be published
|
|
8CFS
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G11 | Descriptor: | ADENINE, Adenosylhomocysteinase, GLYCEROL, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry G11 To be published
|
|
8EG5
| huCaspase-6 in complex with inhibitor 3a | Descriptor: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | Deposit date: | 2022-09-11 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6. J.Am.Chem.Soc., 145, 2023
|
|
8CFG
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment C04 | Descriptor: | 2-hydrazinyl-4-methoxypyrimidine, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry C04 To be published
|
|
8CDM
| Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine, Myosin A tail domain interacting protein, ... | Authors: | Moussaoui, D, Robblee, J.P, Robert-Paganin, J, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2023-01-31 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 To Be Published
|
|
8CFJ
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment D10 | Descriptor: | 2-methyl-N-(4-methylphenyl)-L-alanine, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry D10 To be published
|
|
8CG1
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H12 | Descriptor: | ADENINE, Adenosylhomocysteinase, DIMETHYL SULFOXIDE, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H12 To be published
|
|
8CFV
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H04 | Descriptor: | ADENINE, Adenosylhomocysteinase, DIMETHYL SULFOXIDE, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H04 To be published
|
|