4EPR
 
 | | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation. | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W. | | Deposit date: | 2012-04-17 | | Release date: | 2012-05-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4KU8
 | | Structures of PKGI Reveal a cGMP-Selective Activation Mechanism | | Descriptor: | GLYCINE, cGMP-dependent Protein Kinase 1 | | Authors: | Huang, G.Y, Kim, J.J, Reger, A.S, Lorenz, R, Moon, E.W, Casteel, D.E, Sankaran, B, Herberg, F.W, Kim, C. | | Deposit date: | 2013-05-21 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | Structural Basis for Cyclic-Nucleotide Selectivity and cGMP-Selective Activation of PKG I.
Structure, 22, 2014
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4EPW
 | | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | | Descriptor: | (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W. | | Deposit date: | 2012-04-17 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3ZBV
 | | Crystal Structure of murine Angiogenin-2 | | Descriptor: | ANGIOGENIN-2, GLYCEROL, SULFATE ION, ... | | Authors: | Iyer, S, Holloway, D.E, Acharya, K.R. | | Deposit date: | 2012-11-13 | | Release date: | 2012-12-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structures of Murine Angiogenin-2 and -3 - Probing 'Structure - Function' Relationships Amongst Angiogenin Homologues.
FEBS J., 280, 2013
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4ER2
 | | The active site of aspartic proteinases | | Descriptor: | ENDOTHIAPEPSIN, PEPSTATIN, SULFATE ION | | Authors: | Bailey, D, Veerapandian, B, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1990-10-20 | | Release date: | 1991-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The active site of aspartic proteinases
FEBS Lett., 174, 1984
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2Y98
 | | Structure of the mixed-function P450 MycG in complex with mycinamicin IV in P21212 space group | | Descriptor: | CHLORIDE ION, GLYCEROL, MYCINAMICIN IV, ... | | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | | Deposit date: | 2011-02-12 | | Release date: | 2012-02-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
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2YC2
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3R2F
 | | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | | Descriptor: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2011-03-14 | | Release date: | 2011-08-31 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE).
Bioorg.Med.Chem.Lett., 21, 2011
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4EWO
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-27 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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1HPG
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4EWZ
 | | Human Insulin | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Favero-Retto, M.P, Palmieri, L.C, Lima, L.M.T.R. | | Deposit date: | 2012-04-29 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | Structural meta-analysis of regular human insulin in pharmaceutical formulations.
Eur J Pharm Biopharm, 85, 2013
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3ZPQ
 | | Thermostabilised turkey beta1 adrenergic receptor with 4-(piperazin-1- yl)-1H-indole bound (compound 19) | | Descriptor: | 4-(PIPERAZIN-1-YL)-1H-INDOLE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T. | | Deposit date: | 2013-03-01 | | Release date: | 2013-04-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
J.Med.Chem., 56, 2013
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3R4L
 | | Human very long half life Plasminogen Activator Inhibitor type-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasminogen activator inhibitor 1, beta-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Yang, J, Zheng, H, Han, Q, Skrzypczak-Jankun, E, Jankun, J. | | Deposit date: | 2011-03-17 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Remarkable extension of PAI-1 half-life surprisingly brings no changes to its structure.
Int.J.Mol.Med., 29, 2012
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3ZSN
 | | Structure of the mixed-function P450 MycG F286A mutant in complex with mycinamicin IV | | Descriptor: | BENZAMIDINE, GLYCEROL, MYCINAMICIN IV, ... | | Authors: | Li, S, Kells, P.M, Rutaganira, F.U, Anzai, Y, Kato, F, Sherman, D.H, Podust, L.M. | | Deposit date: | 2011-06-29 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
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3R5I
 | | Crystal structure of liganded Hemoglobin complexed with a potent Antisickling agent, INN-312 | | Descriptor: | 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Safo, M.K, Musayev, F.N, Safo, R.P, Daniels, D, Eseonu, D.N, Parra, J. | | Deposit date: | 2011-03-18 | | Release date: | 2011-04-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes : Highly Potent Antisickling Agents
To be Published
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4EOF
 | | Lysozyme in the presence of arginine | | Descriptor: | ACETATE ION, ARGININE, CHLORIDE ION, ... | | Authors: | Sharma, P, Ashish | | Deposit date: | 2012-04-14 | | Release date: | 2013-04-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Characterization of heat induced spherulites of lysozyme reveals new insight on amyloid initiation.
Sci Rep, 6, 2016
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3ZU1
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7Z2I
 | | TRYPSIN (BOVINE) COMPLEXED WITH compound 4 | | Descriptor: | 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schiering, N, Dalvit, C, Vulpetti, A. | | Deposit date: | 2022-02-27 | | Release date: | 2022-05-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts.
Chemmedchem, 17, 2022
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7YYK
 | | Crystal structure of the O-fucosylated form of TSRs1-3 from the human thrombospondin 1 | | Descriptor: | 1,2-ETHANEDIOL, Thrombospondin-1, alpha-L-fucopyranose | | Authors: | Berardinelli, S.J, Eletsky, A, Valero-Gonzalez, J, Ito, A, Manjunath, R, Hurtado-Guerrero, R, Prestegard, J.R, Woods, R.J, Haltiwanger, R.S. | | Deposit date: | 2022-02-18 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | O-fucosylation stabilizes the TSR3 motif in thrombospondin-1 by interacting with nearby amino acids and protecting a disulfide bond.
J.Biol.Chem., 298, 2022
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3ZD2
 | | THE STRUCTURE OF THE TWO N-TERMINAL DOMAINS OF COMPLEMENT FACTOR H RELATED PROTEIN 1 SHOWS FORMATION OF A NOVEL DIMERISATION INTERFACE | | Descriptor: | 1,2-ETHANEDIOL, COMPLEMENT FACTOR H-RELATED PROTEIN 1 | | Authors: | Caesar, J.J.E, Goicoechea de Jorge, E, Pickering, M.C, Lea, S.M. | | Deposit date: | 2012-11-23 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Dimerization of Complement Factor H-Related Proteins Modulates Complement Activation in Vivo.
Proc.Natl.Acad.Sci.USA, 110, 2013
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7Z25
 | | TRYPSIN (BOVINE) COMPLEXED WITH compound 12 | | Descriptor: | 2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schiering, N, Dalvit, C, Vulpetti, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-05-25 | | Last modified: | 2022-07-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts.
Chemmedchem, 17, 2022
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3ROV
 | | Insulin's biosynthesis and activity have opposing structural requirements: a new factor in neonatal diabetes mellitus | | Descriptor: | CHLORIDE ION, Insulin, PHENOL, ... | | Authors: | Weiss, M.A, Wan, Z.L, Dodson, E.J, Liu, M, Xu, B, Hua, Q.X, Turkenburg, M, Whittingham, J, Nakagawa, S.H, Huang, K, Hu, S.Q, Jia, W.H, Wang, S.H, Brange, J, Whittaker, J, Arvan, P, Katsoyannis, P.G, Dodson, G.G. | | Deposit date: | 2011-04-26 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Insulin's biosynthesis and activity have opposing structural requirements: a new factor in neonatal diabetes mellitus
To be Published
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4KUP
 | | Endothiapepsin in complex with 20mM acylhydrazone inhibitor | | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2013-05-22 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.311 Å) | | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4FD9
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3ZG3
 | | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH THE PYRIDINE INHIBITOR N-(1-(5-(trifluoromethyl)(pyridin-2-yl)) piperidin-4yl)-N-(4-(trifluoromethyl)phenyl)pyridin-3-amine (EPL- BS967, UDD) | | Descriptor: | N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I. | | Deposit date: | 2012-12-14 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
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