7PF0
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7Z3U
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![BU of 7z3u by Molmil](/molmil-images/mine/7z3u) | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, Calpetin, ... | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2022-03-02 | Release date: | 2023-03-22 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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7PFV
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5F00
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![BU of 5f00 by Molmil](/molmil-images/mine/5f00) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | Descriptor: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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6SA2
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![BU of 6sa2 by Molmil](/molmil-images/mine/6sa2) | Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10) | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-16 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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5F02
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![BU of 5f02 by Molmil](/molmil-images/mine/5f02) | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | Descriptor: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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6F1X
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![BU of 6f1x by Molmil](/molmil-images/mine/6f1x) | Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) | Descriptor: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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7PFW
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5F1P
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![BU of 5f1p by Molmil](/molmil-images/mine/5f1p) | Crystal Structure of Dehydrogenase from Streptomyces platensis | Descriptor: | PtmO8 | Authors: | Kim, Y, Li, H, Endres, M, Babnigg, G, Rudolf, J, Ma, M, Chang, C.-Y, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2015-11-30 | Release date: | 2015-12-30 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Crystal Structure of a Dehydrogenase, PtmO8, from Streptomyces platensis To Be Published
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7EM6
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![BU of 7em6 by Molmil](/molmil-images/mine/7em6) | Crystal structure of the PI5P4Kbeta N203D-ITP complex | Descriptor: | INOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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6AZD
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1J9M
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![BU of 1j9m by Molmil](/molmil-images/mine/1j9m) | K38H mutant of Streptomyces K15 DD-transpeptidase | Descriptor: | CHLORIDE ION, DD-transpeptidase, SODIUM ION | Authors: | Fonze, E, Rhazi, N, Nguyen-Disteche, M, Charlier, P. | Deposit date: | 2001-05-28 | Release date: | 2001-06-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Catalytic mechanism of the Streptomyces K15 DD-transpeptidase/penicillin-binding protein probed by site-directed mutagenesis and structural analysis. Biochemistry, 42, 2003
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7EM7
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![BU of 7em7 by Molmil](/molmil-images/mine/7em7) | Crystal structure of the PI5P4Kbeta N203D-XTP complex | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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8C54
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![BU of 8c54 by Molmil](/molmil-images/mine/8c54) | Cryo-EM structure of NADH bound SLA dehydrogenase RlGabD from Rhizobium leguminosarum bv. trifolii SRD1565 | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Succinate semialdehyde dehydrogenase | Authors: | Sharma, M, Meek, R.W, Armstrong, Z, Blaza, J.N, Alhifthi, A, Li, J, Goddard-Borger, E.D, Williams, S.J, Davies, G.J. | Deposit date: | 2023-01-06 | Release date: | 2023-09-20 | Last modified: | 2024-04-10 | Method: | ELECTRON MICROSCOPY (2.52 Å) | Cite: | Molecular basis of sulfolactate synthesis by sulfolactaldehyde dehydrogenase from Rhizobium leguminosarum. Chem Sci, 14, 2023
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6F3B
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![BU of 6f3b by Molmil](/molmil-images/mine/6f3b) | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor | Descriptor: | 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M. | Deposit date: | 2017-11-28 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX. J. Med. Chem., 61, 2018
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7EM3
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![BU of 7em3 by Molmil](/molmil-images/mine/7em3) | Crystal structure of the PI5P4Kbeta-2a-ATP complex | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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7EM5
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![BU of 7em5 by Molmil](/molmil-images/mine/7em5) | Crystal structure of the PI5P4Kbeta F205L-XTP complex | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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7EM4
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![BU of 7em4 by Molmil](/molmil-images/mine/7em4) | Crystal structure of the PI5P4Kbeta F205L-ITP complex | Descriptor: | INOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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7EM1
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![BU of 7em1 by Molmil](/molmil-images/mine/7em1) | Crystal structure of the PI5P4Kbeta-ITP complex | Descriptor: | INOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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7EM8
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![BU of 7em8 by Molmil](/molmil-images/mine/7em8) | Crystal structure of the PI5P4Kbeta T201M-2a-ATP complex | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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7EM2
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![BU of 7em2 by Molmil](/molmil-images/mine/7em2) | Crystal structure of the PI5P4Kbeta-XTP complex | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Senda, M, Senda, T. | Deposit date: | 2021-04-13 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity. Structure, 30, 2022
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6EXL
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![BU of 6exl by Molmil](/molmil-images/mine/6exl) | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK206) - folded HTH motif | Descriptor: | ISOPROPYL ALCOHOL, Listeriolysin positive regulatory factor A, SODIUM ION, ... | Authors: | Hall, M, Grundstrom, C, Begum, A, Kulen, M, Lindgren, M, Johansson, J, Almqvist, F, Sauer, U.H, Sauer-Eriksson, A.E. | Deposit date: | 2017-11-08 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem., 61, 2018
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1WID
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![BU of 1wid by Molmil](/molmil-images/mine/1wid) | Solution Structure of the B3 DNA-Binding Domain of RAV1 | Descriptor: | DNA-binding protein RAV1 | Authors: | Yamasaki, K, Inoue, M, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2004-05-28 | Release date: | 2004-11-28 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution Structure of the B3 DNA Binding Domain of the Arabidopsis Cold-Responsive Transcription Factor RAV1 Plant Cell, 16, 2004
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6FAG
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![BU of 6fag by Molmil](/molmil-images/mine/6fag) | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor | Descriptor: | 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2017-12-15 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX. J.Med.Chem., 61, 2018
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5TLC
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![BU of 5tlc by Molmil](/molmil-images/mine/5tlc) | |