6LJ3
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6LJO
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![BU of 6ljo by Molmil](/molmil-images/mine/6ljo) | African swine fever virus dUTPase | Descriptor: | E165R | Authors: | Liang, R, Peng, G.Q. | Deposit date: | 2019-12-17 | Release date: | 2020-11-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development. J.Biol.Chem., 296, 2020
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6F3I
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![BU of 6f3i by Molmil](/molmil-images/mine/6f3i) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6F72
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6L0L
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![BU of 6l0l by Molmil](/molmil-images/mine/6l0l) | Hydra-1ubq de nova designed by Hydra based on ubiquitin | Descriptor: | Hydra-1ubq | Authors: | Ouyang, B. | Deposit date: | 2019-09-26 | Release date: | 2020-09-30 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Multiobjective heuristic algorithm for de novo protein design in a quantified continuous sequence space. Comput Struct Biotechnol J, 19, 2021
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6EVR
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![BU of 6evr by Molmil](/molmil-images/mine/6evr) | Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor | Descriptor: | 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | Deposit date: | 2017-11-02 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents. Eur J Med Chem, 151, 2018
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7KRW
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7KO2
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7KRU
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7KRV
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![BU of 7krv by Molmil](/molmil-images/mine/7krv) | Stimulating state of disulfide-bridged Hsp70 DnaK | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide, MAGNESIUM ION, ... | Authors: | Wang, W, Hendrickson, W.A. | Deposit date: | 2020-11-20 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Conformational equilibria in allosteric control of Hsp70 chaperones. Mol.Cell, 81, 2021
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6EUC
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![BU of 6euc by Molmil](/molmil-images/mine/6euc) | Reactivating oxime bound to Tc AChE's catalytic gorge. | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I. | Deposit date: | 2017-10-30 | Release date: | 2018-11-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.21998858 Å) | Cite: | Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration. Chemistry, 24, 2018
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7KRT
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![BU of 7krt by Molmil](/molmil-images/mine/7krt) | Restraining state of a truncated Hsp70 DnaK | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK, MAGNESIUM ION | Authors: | Wang, W, Hendrickson, W.A. | Deposit date: | 2020-11-20 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Conformational equilibria in allosteric control of Hsp70 chaperones. Mol.Cell, 81, 2021
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6EX1
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![BU of 6ex1 by Molmil](/molmil-images/mine/6ex1) | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | Descriptor: | 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | Deposit date: | 2017-11-07 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents. Eur J Med Chem, 151, 2018
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6LZ9
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6M06
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![BU of 6m06 by Molmil](/molmil-images/mine/6m06) | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | Descriptor: | (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | Authors: | Hu, H.C, Xu, Y.C. | Deposit date: | 2020-02-20 | Release date: | 2020-12-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach. J.Med.Chem., 63, 2020
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6FGM
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![BU of 6fgm by Molmil](/molmil-images/mine/6fgm) | The NMR solution structure of the peptide AC12 from Hypsiboas raniceps | Descriptor: | ALA-CYS-PHE-LEU-THR-ARG-LEU-GLY-THR-TYR-VAL-CYS | Authors: | Popov, C.S.F.C, Simas, B.S, Goodfellow, B.J, Bocca, A.L, Andrade, P.B, Pereira, D, Valentao, P, Pereira, P.J.B, Rodrigues, J.E, Veloso Jr, P.H.H, Rezende, T.M.B. | Deposit date: | 2018-01-11 | Release date: | 2019-01-09 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Host-defense peptides AC12, DK16 and RC11 with immunomodulatory activity isolated from Hypsiboas raniceps skin secretion. Peptides, 113, 2019
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1U08
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![BU of 1u08 by Molmil](/molmil-images/mine/1u08) | Crystal Structure and Reactivity of YbdL from Escherichia coli Identify a Methionine Aminotransferase Function. | Descriptor: | Hypothetical aminotransferase ybdL, PYRIDOXAL-5'-PHOSPHATE | Authors: | Dolzan, M, Johansson, K, Roig-Zamboni, V, Campanacci, V, Tegoni, M, Schneider, G, Cambillau, C. | Deposit date: | 2004-07-13 | Release date: | 2004-07-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure and reactivity of YbdL from Escherichia coli identify a methionine aminotransferase function FEBS Lett., 571, 2004
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7L0L
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![BU of 7l0l by Molmil](/molmil-images/mine/7l0l) | Cryo-EM structure of the VRC316 clinical trial, vaccine-elicited, human antibody 316-310-1B11 in complex with an H2 CAN05 HA trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 316-310-1B11 Heavy Chain, 316-310-1B11 Light Chain, ... | Authors: | Gorman, J, Kwong, P.D. | Deposit date: | 2020-12-11 | Release date: | 2021-11-03 | Last modified: | 2022-03-09 | Method: | ELECTRON MICROSCOPY (2.85 Å) | Cite: | A single residue in influenza virus H2 hemagglutinin enhances the breadth of the B cell response elicited by H2 vaccination. Nat Med, 28, 2022
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6M3C
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![BU of 6m3c by Molmil](/molmil-images/mine/6m3c) | hAPC-h1573 Fab complex | Descriptor: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | Authors: | Wang, X, Wang, D, Zhao, X, Egner, U. | Deposit date: | 2020-03-03 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia. Nat Commun, 11, 2020
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6EX8
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![BU of 6ex8 by Molmil](/molmil-images/mine/6ex8) | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | Descriptor: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | Authors: | Dietzel, U, Kisker, C. | Deposit date: | 2017-11-07 | Release date: | 2018-04-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6EZX
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![BU of 6ezx by Molmil](/molmil-images/mine/6ezx) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | Deposit date: | 2017-11-16 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6F6T
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6FFM
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6M8M
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![BU of 6m8m by Molmil](/molmil-images/mine/6m8m) | PA14 sugar-binding domain from RTX adhesin | Descriptor: | CALCIUM ION, Putative large adhesion protein (Lap) involved in biofilm formation, SODIUM ION, ... | Authors: | Vance, T.D.R, Conroy, B, Davies, P.L. | Deposit date: | 2018-08-22 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure and functional analysis of a bacterial adhesin sugar-binding domain. Plos One, 14, 2019
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6EXQ
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![BU of 6exq by Molmil](/molmil-images/mine/6exq) | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | Descriptor: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | Authors: | Dietzel, U, Kisker, C. | Deposit date: | 2017-11-08 | Release date: | 2018-04-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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