5SMN
 
 | | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1365651030 (Mpro-IBM0078) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide | | Authors: | Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F. | | Deposit date: | 2022-04-20 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
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5SML
 | | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z68337194 (Mpro-IBM0045) | | Descriptor: | 3C-like proteinase, 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F. | | Deposit date: | 2022-04-20 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
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5SMM
 | | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1633315555 (Mpro-IBM0058) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide | | Authors: | Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F. | | Deposit date: | 2022-04-20 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
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3HJQ
 | | Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 3-methylcatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 3-METHYLCATECHOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-22 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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2JXC
 | | Structure of the EPS15-EH2 Stonin2 Complex | | Descriptor: | CALCIUM ION, Epidermal growth factor receptor substrate 15, Stonin-2 | | Authors: | Rumpf, J, Simon, B, Jung, N, Maritzen, T, Haucke, V, Sattler, M, Groemping, Y. | | Deposit date: | 2007-11-12 | | Release date: | 2008-01-08 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure of the Eps15-stonin2 complex provides a molecular explanation for EH-domain ligand specificity.
Embo J., 27, 2008
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3HJS
 | | Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 4-methylcatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 4-METHYLCATECHOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-22 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3I4V
 | | Crystal structure determination of catechol 1,2-dioxygenase from rhodococcus opacus 1CP in complex with 3-chlorocatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 3-chlorobenzene-1,2-diol, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-07-03 | | Release date: | 2010-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3I51
 | | Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with 4,5-dichlorocatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 4,5-dichlorobenzene-1,2-diol, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Kolomytseva, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-07-03 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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6B75
 | | Crystal Structure of human NAMPT in complex with NVP-LOQ594 | | Descriptor: | 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide, Nicotinamide phosphoribosyltransferase | | Authors: | Weihofen, W.A, Thigale, S. | | Deposit date: | 2017-10-03 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors
To Be Published
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3HUV
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4CYN
 | | Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor (2b) | | Descriptor: | (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | | Authors: | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2014-04-14 | | Release date: | 2014-10-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors.
J.Med.Chem., 57, 2014
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4LUD
 | | Crystal Structure of HCK in complex with the fluorescent compound SKF86002 | | Descriptor: | 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Parker, L.J, Tanaka, A, Handa, N, Honda, K, Tomabechi, Y, Shirouzu, M, Yokoyama, S. | | Deposit date: | 2013-07-25 | | Release date: | 2014-02-12 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Kinase crystal identification and ATP-competitive inhibitor screening using the fluorescent ligand SKF86002.
Acta Crystallogr.,Sect.D, 70, 2014
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6ATB
 | | Crystal Structure of human NAMPT in complex with NVP-LOD812 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea, ... | | Authors: | Weihofen, W.A, Thigale, S. | | Deposit date: | 2017-08-28 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors
To Be Published
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4CYO
 | | Leishmania major N-myristoyltransferase in complex with a hybrid inhibitor (compound 21). | | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide, ... | | Authors: | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2014-04-14 | | Release date: | 2014-10-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors.
J.Med.Chem., 57, 2014
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1BEI
 | | Shk-dnp22: A Potent Kv1.3-specific immunosuppressive polypeptide, NMR, 20 structures | | Descriptor: | POTASSIUM CHANNEL TOXIN SHK | | Authors: | Kalman, K, Pennington, M.W, Lanigan, M.D, Nguyen, A, Rauer, H, Mahnir, V, Gutman, G.A, Paschetto, K, Kem, W.R, Grissmer, S, Christian, E.P, Cahalan, M.D, Norton, R.S, Chandy, K.G. | | Deposit date: | 1998-05-14 | | Release date: | 1998-12-02 | | Last modified: | 2022-12-21 | | Method: | SOLUTION NMR | | Cite: | ShK-Dap22, a potent Kv1.3-specific immunosuppressive polypeptide.
J.Biol.Chem., 273, 1998
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4M7G
 | | Streptomyces Erythraeus Trypsin | | Descriptor: | Trypsin-like protease | | Authors: | Blankenship, E, Vukoti, K, Miyagi, M, Lodowski, D.T. | | Deposit date: | 2013-08-12 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.81 Å) | | Cite: | Conformational flexibility in the catalytic triad revealed by the high-resolution crystal structure of Streptomyces erythraeus trypsin in an unliganded state.
Acta Crystallogr.,Sect.D, 70, 2014
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4M8N
 | | Crystal Structure of PlexinC1/Rap1B Complex | | Descriptor: | ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pascoe, H.G, Wang, Y, Brautigam, C.A, He, H, Zhang, X. | | Deposit date: | 2013-08-13 | | Release date: | 2013-10-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.294 Å) | | Cite: | Structural basis for activation and non-canonical catalysis of the Rap GTPase activating protein domain of plexin.
Elife, 2, 2013
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4CYP
 | | Leishmania major N-myristoyltransferase in complex with a pyrrolidine inhibitor. | | Descriptor: | (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | | Authors: | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2014-04-14 | | Release date: | 2014-10-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors.
J.Med.Chem., 57, 2014
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4B11
 | | Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor (compound 13) | | Descriptor: | 2-oxopentadecyl-CoA, 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide, CHLORIDE ION, ... | | Authors: | Yu, Z, Brannigan, J.A, Moss, D.K, Brzozowski, A.M, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | Deposit date: | 2012-07-06 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, a Promising Target for Anti-Malarial Drug Discovery.
J.Med.Chem., 55, 2012
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4PW4
 | | Crystal structure of Aminopeptidase N in complex with phosphonic acid analogue of homophenylalanine L-(R)-hPheP | | Descriptor: | Aminopeptidase N, GLYCEROL, IMIDAZOLE, ... | | Authors: | Nocek, B, Mulligan, R, Vassiliou, S, Berlicki, L, Mucha, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-03-18 | | Release date: | 2014-06-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of Aminopeptidase N in complex with phosphonic analogs of homophenylalanine
TO BE PUBLISHED
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1JBD
 | | NMR Structure of the Complex Between alpha-bungarotoxin and a Mimotope of the Nicotinic Acetylcholine Receptor | | Descriptor: | LONG NEUROTOXIN 1, MIMOTOPE OF THE NICOTINIC ACETYLCHOLINE RECEPTOR | | Authors: | Scarselli, M, Spiga, O, Ciutti, A, Bracci, L, Lelli, B, Lozzi, L, Calamandrei, D, Bernini, A, Di Maro, D, Klein, S, Niccolai, N. | | Deposit date: | 2001-06-04 | | Release date: | 2001-06-27 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | NMR structure of alpha-bungarotoxin free and bound to a mimotope of the nicotinic acetylcholine receptor.
Biochemistry, 41, 2002
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4Q33
 | | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110 | | Descriptor: | 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline, ACETIC ACID, FORMIC ACID, ... | | Authors: | Maltseva, N, Kim, Y, Makowska-Grzyska, M, Mulligan, R, Gu, M, Zhang, M, Mandapati, K, Gollapalli, D.R, Gorla, S.K, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-04-10 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.885 Å) | | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110
TO BE PUBLISHED
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7X2D
 | | Cryo-EM structure of the tavapadon-bound D1 dopamine receptor and mini-Gs complex | | Descriptor: | 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione, CHOLESTEROL, D(1A) dopamine receptor, ... | | Authors: | Teng, X, Zheng, S. | | Deposit date: | 2022-02-25 | | Release date: | 2022-06-15 | | Last modified: | 2022-10-12 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Ligand recognition and biased agonism of the D1 dopamine receptor.
Nat Commun, 13, 2022
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5CND
 | | Ultrafast dynamics in myoglobin: 3 ps time delay | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation.
Science, 350, 2015
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4B10
 | | Plasmodium vivax N-myristoyltransferase with a non-hydrolysable co- factor | | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Yu, Z, Brannigan, J.A, Moss, D.K, Brzozowski, A.M, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | Deposit date: | 2012-07-06 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, a Promising Target for Anti-Malarial Drug Discovery.
J.Med.Chem., 55, 2012
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