1MCJ
 
 | | PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS | | Descriptor: | ACETYL GROUP, AMINO GROUP, D-PHENYLALANINE, ... | | Authors: | Edmundson, A.B, Harris, D.L, Fan, Z.-C, Guddat, L.W. | | Deposit date: | 1993-02-25 | | Release date: | 1994-01-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Principles and pitfalls in designing site-directed peptide ligands.
Proteins, 16, 1993
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6AV4
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(2-(5-(4-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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1M9Q
 | | human endothelial nitric oxide synthase with 5-nitroindazole bound | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-NITROINDAZOLE, ISOPROPYL ALCOHOL, ... | | Authors: | Rosenfeld, R.J, Garcin, E.D, Panda, K, Andersson, G, Aberg, A, Wallace, A.V, Stuehr, D.J, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2002-07-29 | | Release date: | 2002-08-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Biochemistry, 41, 2002
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6AYB
 | | Naegleria fowleri CYP51-ketoconazole complex | | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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1MED
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6BFQ
 | | The mechanism of GM-CSF inhibition by human GM-CSF auto-antibodies | | Descriptor: | Fab Heavy chain, Fab Light Chain, Granulocyte-macrophage colony-stimulating factor | | Authors: | Dhagat, U, Hercus, T.R, Broughton, S.E, Nero, T.L, Lopez, A.F, Parker, M.W. | | Deposit date: | 2017-10-26 | | Release date: | 2018-09-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The mechanism of GM-CSF inhibition by human GM-CSF auto-antibodies suggests novel therapeutic opportunities.
MAbs, 10, 2018
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1H8H
 | | Bovine mitochondrial F1-ATPase crystallised in the presence of 5mm AMPPNP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, BOVINE MITOCHONDRIAL F1-ATPASE, ... | | Authors: | Braig, K, Menz, R.I, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | | Deposit date: | 2001-02-06 | | Release date: | 2001-04-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Structure and Nucleotide Occupancy of Bovine Mitochondrial F(1)-ATPase are not Influenced by Crystallisation at High Concentrations of Nucleotide
FEBS Lett., 494, 2001
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7H01
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011192-001 | | Descriptor: | 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione, Papain-like protease nsp3 | | Authors: | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | | Deposit date: | 2024-01-23 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
To Be Published
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7H0O
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012310-001 | | Descriptor: | 7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione, Papain-like protease nsp3 | | Authors: | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | | Deposit date: | 2024-01-23 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
To Be Published
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1MGV
 | | Crystal Structure of the R391A Mutant of 7,8-Diaminopelargonic Acid Synthase | | Descriptor: | 7,8-diamino-pelargonic acid aminotransferase, ISOPROPYL ALCOHOL, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Eliot, A.C, Sandmark, J, Schneider, G, Kirsch, J.F. | | Deposit date: | 2002-08-16 | | Release date: | 2002-11-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Dual-Specific Active Site of 7,8-Diaminopelargonic Acid Synthase and the Effect of the R391A Mutation
Biochemistry, 41, 2002
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1MHI
 | | THREE-DIMENSIONAL SOLUTION STRUCTURE OF AN INSULIN DIMER. A STUDY OF THE B9(ASP) MUTANT OF HUMAN INSULIN USING NUCLEAR MAGNETIC RESONANCE DISTANCE GEOMETRY AND RESTRAINED MOLECULAR DYNAMICS | | Descriptor: | INSULIN | | Authors: | Jorgensen, A.M.M, Kristensen, S.M, Led, J.J, Balschmidt, P. | | Deposit date: | 1994-11-30 | | Release date: | 1995-10-15 | | Last modified: | 2024-10-16 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional solution structure of an insulin dimer. A study of the B9(Asp) mutant of human insulin using nuclear magnetic resonance, distance geometry and restrained molecular dynamics.
J.Mol.Biol., 227, 1992
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1MCK
 | | PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS | | Descriptor: | IMMUNOGLOBULIN LAMBDA DIMER MCG (LIGHT CHAIN), PEPTIDE N-ACETYL-D-GLU-L-HIS-D-PRO-NH2 | | Authors: | Edmundson, A.B, Harris, D.L, Fan, Z.-C, Guddat, L.W. | | Deposit date: | 1993-02-25 | | Release date: | 1994-01-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Principles and pitfalls in designing site-directed peptide ligands.
Proteins, 16, 1993
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7H0E
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011153-001 | | Descriptor: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, Papain-like protease nsp3 | | Authors: | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | | Deposit date: | 2024-01-23 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
To Be Published
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7H0C
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012349-001 | | Descriptor: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Papain-like protease nsp3 | | Authors: | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | | Deposit date: | 2024-01-23 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.429 Å) | | Cite: | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
To Be Published
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1MFA
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1H9M
 | | Two crystal structures of the cytoplasmic molybdate-binding protein ModG suggest a novel cooperative binding mechanism and provide insights into ligand-binding specificity. PEG-grown form with molybdate bound | | Descriptor: | MOLYBDATE ION, MOLYBDENUM-BINDING-PROTEIN | | Authors: | Delarbre, L, Stevenson, C.E.M, White, D.J, Mitchenall, L.A, Pau, R.N, Lawson, D.M. | | Deposit date: | 2001-03-13 | | Release date: | 2001-05-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Two Crystal Structures of the Cytoplasmic Molybdate-Binding Protein Modg Suggest a Novel Cooperative Binding Mechanism and Provide Insights Into Ligand-Binding Specificity
J.Mol.Biol., 308, 2001
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6B3W
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | Deposit date: | 2017-09-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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1HFA
 | | CALM-N N-terminal domain of clathrin assembly lymphoid myeloid leukaemia protein, PI(4,5)P2 complex | | Descriptor: | CLATHRIN ASSEMBLY PROTEIN SHORT FORM, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate | | Authors: | Ford, M.G.J, Evans, P.R, McMahon, H.T. | | Deposit date: | 2000-11-30 | | Release date: | 2001-02-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Simultaneous Binding of Ptdins(4,5)P2 and Clathrin by Ap180 in the Nucleation of Clathrin Lattices on Membranes
Science, 291, 2001
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6B65
 | | IMPase (AF2372) R92Q/K164E | | Descriptor: | DI(HYDROXYETHYL)ETHER, Fructose-1,6-bisphosphatase/inositol-1-monophosphatase, ISOPROPYL ALCOHOL, ... | | Authors: | Goldstein, R.I, Roberts, M. | | Deposit date: | 2017-10-01 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.702 Å) | | Cite: | Osmolyte binding capacity of a dual action IMPase/FBPase (AF2372)
To Be Published
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6B8A
 | | Crystal structure of MvfR ligand binding domain in complex with M64 | | Descriptor: | 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide, COBALT HEXAMMINE(III), DNA-binding transcriptional regulator | | Authors: | Kitao, T, Steinbacher, S, Maskos, K, Blaesse, M, Rahme, L.G. | | Deposit date: | 2017-10-05 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator.
MBio, 9, 2018
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1GMP
 | | COMPLEX OF RIBONUCLEASE FROM STREPTOMYCES AUREOFACIENS WITH 2'-GMP AT 1.7 ANGSTROMS RESOLUTION | | Descriptor: | GUANOSINE-2'-MONOPHOSPHATE, RIBONUCLEASE SA, SULFATE ION | | Authors: | Sevcik, J, Hill, C, Dauter, Z, Wilson, K. | | Deposit date: | 1992-10-01 | | Release date: | 1993-10-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Complex of ribonuclease from Streptomyces aureofaciens with 2'-GMP at 1.7 A resolution.
Acta Crystallogr.,Sect.D, 49, 1993
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7H04
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000453-001 | | Descriptor: | (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Papain-like protease nsp3 | | Authors: | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | | Deposit date: | 2024-01-23 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
To Be Published
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1GM2
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1GNG
 | | Glycogen synthase kinase-3 beta (GSK3) complex with FRATtide peptide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FRATTIDE, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | | Authors: | Bax, B, Carter, P.S, Lewis, C, Guy, A.R, Bridges, A, Tanner, R, Pettman, G, Mannix, C, Culbert, A.A, Brown, M.J.B, Smith, D.G, Reith, A.D. | | Deposit date: | 2001-10-04 | | Release date: | 2002-10-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Structure of Phosphorylated Gsk-3Beta Complexed with a Peptide, Frattide, that Inhibits Beta-Catenin Phosphorylation
Structure, 9, 2001
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1GMO
 | | CRYSTAL STRUCTURES OF NK1-HEPARIN COMPLEXES REVEAL THE BASIS FOR NK1 ACTIVITY AND ENABLE ENGINEERING OF POTENT AGONISTS OF THE MET RECEPTOR | | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, ... | | Authors: | Lietha, D, Chirgadze, D.Y, Mulloy, B, Blundell, T.L, Gherardi, E. | | Deposit date: | 2001-09-20 | | Release date: | 2001-10-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structures of Nk1-Heparin Complexes Reveal the Basis for Nk1 Activity and Enable Engineering of Potent Agonists of the met Receptor
Embo J., 20, 2001
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