7TQ5
 
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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1QHI
 | | HERPES SIMPLEX VIRUS TYPE-I THYMIDINE KINASE COMPLEXED WITH A NOVEL NON-SUBSTRATE INHIBITOR, 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE | | Descriptor: | 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE, PROTEIN (THYMIDINE KINASE), SULFATE ION | | Authors: | Bennett, M.S, Wien, F, Champness, J.N, Batuwangala, T, Rutherford, T, Summers, W.C, Sun, H, Wright, G, Sanderson, M.R. | | Deposit date: | 1999-05-12 | | Release date: | 1999-07-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure to 1.9 A resolution of a complex with herpes simplex virus type-1 thymidine kinase of a novel, non-substrate inhibitor: X-ray crystallographic comparison with binding of aciclovir.
FEBS Lett., 443, 1999
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6I0K
 | | Structure of quinolinate synthase in complex with 4-mercaptophthalic acid | | Descriptor: | 4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid, CHLORIDE ION, IRON/SULFUR CLUSTER, ... | | Authors: | Volbeda, A, Fontecilla-Camps, J.C. | | Deposit date: | 2018-10-26 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Design of specific inhibitors of quinolinate synthase based on [4Fe-4S] cluster coordination.
Chem.Commun.(Camb.), 55, 2019
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6QIY
 | | CI-2, conformation 1 | | Descriptor: | Subtilisin-chymotrypsin inhibitor-2A | | Authors: | Romero, A, Ruiz, F.M. | | Deposit date: | 2019-01-21 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Engineering protein assemblies with allosteric control via monomer fold-switching.
Nat Commun, 10, 2019
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6QIZ
 | | CI-2, conformation 2 | | Descriptor: | Subtilisin-chymotrypsin inhibitor-2A | | Authors: | Romero, A, Ruiz, F.M. | | Deposit date: | 2019-01-21 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Engineering protein assemblies with allosteric control via monomer fold-switching.
Nat Commun, 10, 2019
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1PNJ
 | | SOLUTION STRUCTURE AND LIGAND-BINDING SITE OF THE SH3 DOMAIN OF THE P85ALPHA SUBUNIT OF PHOSPHATIDYLINOSITOL 3-KINASE | | Descriptor: | PHOSPHATIDYLINOSITOL 3-KINASE P85-ALPHA SUBUNIT SH3 DOMAIN | | Authors: | Booker, G.W, Gout, I, Downing, A.K, Driscoll, P.C, Boyd, J, Waterfield, M.D, Campbell, I.D. | | Deposit date: | 1993-07-19 | | Release date: | 1993-10-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure and ligand-binding site of the SH3 domain of the p85 alpha subunit of phosphatidylinositol 3-kinase.
Cell(Cambridge,Mass.), 73, 1993
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1PT5
 | | Crystal structure of gene yfdW of E. coli | | Descriptor: | ACETYL COENZYME *A, Hypothetical protein yfdW | | Authors: | Gruez, A, Roig-Zamboni, V, Valencia, C, Campanacci, V, Cambillau, C. | | Deposit date: | 2003-06-23 | | Release date: | 2003-09-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Crystal Structure of the Escherichia coli YfdW Gene Product Reveals a New Fold of Two Interlaced Rings Identifying a Wide Family of CoA Transferases
J.Biol.Chem., 278, 2003
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7TTD
 | | Tubulin-RB3_SLD in complex with compound 12e | | Descriptor: | 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023
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7TTF
 | | Tubulin-RB3_SLD in complex with compound 12k | | Descriptor: | 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023
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7TTE
 | | Tubulin-RB3_SLD in complex with compound 12j | | Descriptor: | 4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023
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1S4H
 | | NMR structure of cross-reactive peptides from L. braziliensis | | Descriptor: | 60S acidic ribosomal protein P2 | | Authors: | Soares, M.R, Bisch, P.M, Campos de Carvalho, A.C, Valente, A.P, Almeida, F.C.L. | | Deposit date: | 2004-01-16 | | Release date: | 2004-03-16 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Correlation between conformation and antibody binding: NMR structure of cross-reactive peptides from T. cruzi, human and L. braziliensis
Febs Lett., 560, 2004
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6I0R
 | | Structure of quinolinate synthase in complex with 5-mercaptopyridine-2,3-dicarboxylic acid | | Descriptor: | 5-mercaptopyridine-2,3-dicarboxylic acid, FE (III) ION, HYDROSULFURIC ACID, ... | | Authors: | Volbeda, A, Fontecilla-Camps, J.C. | | Deposit date: | 2018-10-26 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design of specific inhibitors of quinolinate synthase based on [4Fe-4S] cluster coordination.
Chem.Commun.(Camb.), 55, 2019
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7K0G
 | | 1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated 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, Replicase polyprotein 1a | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-09-04 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0E
 | | 1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-09-04 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0H
 | | 1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | | Descriptor: | CHLORIDE ION, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, Replicase polyprotein 1a, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-09-04 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6NSI
 | | Crystal structure of Fe(III)-bound YtgA from Chlamydia trachomatis | | Descriptor: | CALCIUM ION, FE (III) ION, Manganese-binding protein, ... | | Authors: | Luo, Z, Campbell, R, Begg, S.L, Kobe, B, McDevitt, C.A. | | Deposit date: | 2019-01-24 | | Release date: | 2019-10-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.00006342 Å) | | Cite: | Structure and Metal Binding Properties of Chlamydia trachomatis YtgA.
J.Bacteriol., 202, 2019
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1SBS
 | | CRYSTAL STRUCTURE OF AN ANTI-HCG FAB | | Descriptor: | MONOCLONAL ANTIBODY 3A2, SULFATE ION | | Authors: | Fotinou, C, Beauchamp, J, Emsley, P, Dehaan, A, Schielen, W.J.G, Bos, E, Isaacs, N.W. | | Deposit date: | 1998-04-08 | | Release date: | 1999-04-13 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of an Fab fragment against a C-terminal peptide of hCG at 2.0 A resolution.
J.Biol.Chem., 273, 1998
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6TIF
 | | ReoM- Listeria monocytogenes | | Descriptor: | SULFATE ION, UPF0297 protein lmo1503 | | Authors: | Rutter, Z.J, Lewis, R.J. | | Deposit date: | 2019-11-22 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | PrkA controls peptidoglycan biosynthesis through the essential phosphorylation of ReoM.
Elife, 9, 2020
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1S4J
 | | NMR structure of cross-reactive peptides from Homo sapiens | | Descriptor: | 60S acidic ribosomal protein P2 | | Authors: | Soares, M.R, Bisch, P.M, Campos de Carvalho, A.C, Valente, A.P, Almeida, F.C.L. | | Deposit date: | 2004-01-16 | | Release date: | 2004-03-16 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Correlation between conformation and antibody binding: NMR structure of cross-reactive peptides from T. cruzi, human and L. braziliensis
Febs Lett., 560, 2004
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1R1N
 | | Tri-nuclear oxo-iron clusters in the ferric binding protein from N. gonorrhoeae | | Descriptor: | Ferric-iron Binding Protein, OXO-IRON CLUSTER 1, OXO-IRON CLUSTER 2, ... | | Authors: | Zhu, H, Alexeev, D, Hunter, D.J, Campopiano, D.J, Sadler, P.J. | | Deposit date: | 2003-09-24 | | Release date: | 2004-03-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Oxo-iron clusters in a bacterial iron-trafficking protein: new roles for a conserved motif.
Biochem.J., 376, 2003
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8R63
 | | Solution structure of branaplam bound to the RNA duplex formed upon 5'-splice site recognition | | Descriptor: | 5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol, RNA (5'-R(*AP*UP*AP*CP*(PSU)P*(PSU)P*AP*CP*CP*UP*G)-3'), RNA (5'-R(P*GP*GP*AP*GP*UP*AP*AP*GP*UP*CP*U)-3') | | Authors: | Malard, F, Campagne, S. | | Deposit date: | 2023-11-20 | | Release date: | 2024-03-06 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The diversity of splicing modifiers acting on A-1 bulged 5'-splice sites reveals rules for rational drug design.
Nucleic Acids Res., 52, 2024
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8R8P
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5NS9
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1RRW
 | | DHNA complexed with 9-methylguanine | | Descriptor: | 9-METHYLGUANINE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RS2
 | | DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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