6BSK
 
 | | Human PIM1 kinase in complex with compound 12b | | Descriptor: | 1,2-ETHANEDIOL, 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-12-03 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.573 Å) | | Cite: | Discovery of 2,6-disubstituted pyrazine derivatives as inhibitors of CK2 and PIM kinases.
Bioorg. Med. Chem. Lett., 28, 2018
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3ZTT
 | | Crystal structure of pneumococcal surface antigen PsaA with manganese | | Descriptor: | MANGANESE (II) ION, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN | | Authors: | McDevitt, C.A, Ogunniyi, A.D, Valkov, E, Lawrence, M.C, Kobe, B, McEwan, A.G, Paton, J.C. | | Deposit date: | 2011-07-12 | | Release date: | 2011-12-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A molecular mechanism for bacterial susceptibility to zinc.
PLoS Pathog., 7, 2011
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6E99
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2J94
 | | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | | Descriptor: | 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE, CALCIUM ION, COAGULATION FACTOR X | | Authors: | Chan, C, Borthwick, A.D, Brown, D, Campbell, M, Chaudry, L, Chung, C.W, Convery, M.A, Hamblin, J.N, Johnstone, L, Kelly, H.A, Kleanthous, S, Burns-Kurtis, C.L, Patikis, A, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Whitworth, C, Young, R.J, Zhou, P. | | Deposit date: | 2006-11-02 | | Release date: | 2007-03-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
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2J50
 | | Structure of Aurora-2 in complex with PHA-739358 | | Descriptor: | N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | | Authors: | Cameron, A.D, Izzo, G, Storici, P, Rusconi, L, Fancelli, D, Varasi, M, Berta, D, Bindi, S, Forte, B, Severino, D, Tonani, R, Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: Identification of a Potent Aurora Kinase Inhibitor with a Favorable Antitumor Kinase Inhibition Profile.
J.Med.Chem., 49, 2006
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5A8G
 | | Crystal structure of the wild-type Staphylococcus aureus N- acetylneurminic acid lyase in complex with fluoropyruvate | | Descriptor: | N-ACETYLNEURAMINATE LYASE | | Authors: | Stockwell, J, Daniels, A.D, Windle, C.L, Harman, T, Woodhall, T, Trinh, C.H, Lebel, T, Pearson, A.R, Mulholland, K, Berry, A, Nelson, A. | | Deposit date: | 2015-07-15 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Evaluation of Fluoropyruvate as Nucleophile in Reactions Catalysed by N-Acetyl Neuraminic Acid Lyase Variants: Scope, Limitations and Stereoselectivity.
Org.Biomol.Chem., 14, 2016
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6DLV
 | | Cryo-EM of the GTP-bound human dynamin-1 polymer assembled on the membrane in the super constricted state | | Descriptor: | Dynamin-1 | | Authors: | Kong, L, Wang, H, Fang, S, Canagarajah, B, Kehr, A.D, Rice, W.J, Hinshaw, J.E. | | Deposit date: | 2018-06-02 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (10.1 Å) | | Cite: | Cryo-EM of the dynamin polymer assembled on lipid membrane.
Nature, 560, 2018
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2G8T
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8TSS
 | | Open, inward-facing MsbA structure (OIF3) | | Descriptor: | ATP-binding transport protein MsbA | | Authors: | Yang, B, Zhang, T, Lyu, J, Laganowsky, A.D, Zhao, M. | | Deposit date: | 2023-08-11 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Native mass spectrometry captures snapshots of the MsbA transport cycle
To Be Published
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6E6N
 | | Pheromone from Euplotes raikovi, Er-13 | | Descriptor: | Pheromone from Euplotes raikovi Er-13 | | Authors: | Finke, A.D, Marsh, M.E. | | Deposit date: | 2018-07-25 | | Release date: | 2019-08-07 | | Method: | X-RAY DIFFRACTION (1.363 Å) | | Cite: | Ab initio crystal structure determination of Euplotes raikovi pheromones from high-resolution data
To Be Published
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3ZCW
 | | Eg5 - New allosteric binding site | | Descriptor: | (2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ulaganathan, V, Talapatra, S.K, Kozielski, F, Pannifer, A.D. | | Deposit date: | 2012-11-23 | | Release date: | 2013-01-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.691 Å) | | Cite: | Structural Insights Into a Unique Inhibitor Binding Pocket in Kinesin Spindle Protein.
J.Am.Chem.Soc., 135, 2013
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6DLU
 | | Cryo-EM of the GMPPCP-bound human dynamin-1 polymer assembled on the membrane in the constricted state | | Descriptor: | Dynamin-1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER | | Authors: | Kong, L, Wang, H, Fang, S, Canagarajah, B, Kehr, A.D, Rice, W.J, Hinshaw, J.E. | | Deposit date: | 2018-06-02 | | Release date: | 2018-08-01 | | Last modified: | 2020-01-08 | | Method: | ELECTRON MICROSCOPY (3.75 Å) | | Cite: | Cryo-EM of the dynamin polymer assembled on lipid membrane.
Nature, 560, 2018
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8VKZ
 | | Crystal structure of Glucocorticoid Receptor in complex with an inhibitor | | Descriptor: | (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, Glucocorticoid receptor, Nuclear receptor coactivator 2 | | Authors: | Judge, R.A, Hobson, A.D. | | Deposit date: | 2024-01-10 | | Release date: | 2024-01-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.133 Å) | | Cite: | Minimising the payload solvent exposed hydrophobic surface area optimises the antibody-drug conjugate properties.
Rsc Med Chem, 15, 2024
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5BSY
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6E6O
 | | Pheromone from Euplotes raikovi, Er-1 | | Descriptor: | Mating pheromone Er-1/Er-3 | | Authors: | Finke, A.D, Marsh, M.E. | | Deposit date: | 2018-07-25 | | Release date: | 2019-08-07 | | Method: | X-RAY DIFFRACTION (0.7 Å) | | Cite: | Ab initio crystal structure determination of Euplotes raikovi pheromones from high-resolution data
To Be Published
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6E9W
 | | Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor | | Descriptor: | N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION | | Authors: | Judge, R.A, Hobson, A.D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
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6E9L
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5BSX
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6BWK
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5WKJ
 | | 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376 | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, CALCIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-25 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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5WKK
 | | 1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813 | | Descriptor: | (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, MAGNESIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-25 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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5WKM
 | | 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-25 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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4ARG
 | | Structure of the immature retroviral capsid at 8A resolution by cryo- electron microscopy | | Descriptor: | M-PMV DPRO CANC PROTEIN | | Authors: | Bharat, T.A.M, Davey, N.E, Ulbrich, P, Riches, J.D, Marco, A.D, Rumlova, M, Sachse, C, Ruml, T, Briggs, J.A.G. | | Deposit date: | 2012-04-23 | | Release date: | 2012-05-30 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7 Å) | | Cite: | Structure of the Immature Retroviral Capsid at 8A Resolution by Cryo-Electron Microscopy.
Nature, 487, 2012
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5VX3
 | | Bcl-xL in complex with Bim-h3Pc-RT | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2-like protein 1, Bcl-2-like protein 11 | | Authors: | Cowan, A.D, Brouwer, J.M, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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6ED6
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