4D6Z
 
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5M4V
 | | X-ray structure of the mambaquaretin-1, a selective antagonist of the vasopressin type 2 receptor | | Descriptor: | CHLORIDE ION, Mambaquaretin-1, S-1,2-PROPANEDIOL | | Authors: | Stura, E.A, Vera, L, Ciolek, J, Mourier, G, Gilles, N. | | Deposit date: | 2016-10-19 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Green mamba peptide targets type-2 vasopressin receptor against polycystic kidney disease.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4MBL
 | | Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors | | Descriptor: | (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine, Serine/threonine-protein kinase pim-1 | | Authors: | Azevedo, R, Fischmann, T.O. | | Deposit date: | 2013-08-19 | | Release date: | 2013-09-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of pyrazolo[1,5-a]pyrimidine-based Pim inhibitors: A template-based approach.
Bioorg.Med.Chem.Lett., 23, 2013
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2W05
 | | Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE | | Authors: | Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Breed, J, Byth, K.F, Culshaw, J.D, Finlay, M.R, Fisher, E, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Pauptit, R.A, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M. | | Deposit date: | 2008-08-08 | | Release date: | 2008-10-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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4D7D
 | | Cytochrome P450 3A4 bound to an inhibitor | | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate | | Authors: | Sevrioukova, I, Poulos, T. | | Deposit date: | 2014-11-22 | | Release date: | 2015-09-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model.
J.Med.Chem., 59, 2016
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2W1G
 | | Structure determination of Aurora Kinase in complex with inhibitor | | Descriptor: | 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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4D7T
 | | Structure of the SthK Carboxy-Terminal Region in complex with cAMP | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, STHK_CNBD_CAMP | | Authors: | Kesters, D, Brams, M, Nys, M, Wijckmans, E, Spurny, R, Voets, T, Tytgat, J, Ulens, C. | | Deposit date: | 2014-11-27 | | Release date: | 2015-02-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.582 Å) | | Cite: | Structure of the SthK Carboxy-Terminal Region Reveals a Gating Mechanism for Cyclic Nucleotide-Modulated Ion Channels.
Plos One, 10, 2015
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5LCQ
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4D6Y
 | | Crystal structure of the receiver domain of NtrX from Brucella abortus in complex with beryllofluoride and magnesium | | Descriptor: | BACTERIAL REGULATORY, FIS FAMILY PROTEIN, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Otero, L.H, Fernandez, I, Carrica, M.C, Klinke, S, Goldbaum, F.A. | | Deposit date: | 2014-11-18 | | Release date: | 2015-07-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Snapshots of Conformational Changes Shed Light Into the Ntrx Receiver Domain Signal Transduction Mechanism
J.Mol.Biol., 427, 2015
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4D75
 | | Cytochrome P450 3A4 bound to an inhibitor | | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | | Authors: | Sevrioukova, I, Poulos, T. | | Deposit date: | 2014-11-19 | | Release date: | 2015-09-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model.
J.Med.Chem., 59, 2016
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2W9Q
 | | Crystal Structure of Potato Multicystatin-P212121 | | Descriptor: | MULTICYSTATIN | | Authors: | Nissen, M.S, Kumar, G.N, Youn, B, Knowles, D.B, Lam, K.S, Ballinger, W.J, Knowles, N.R, Kang, C. | | Deposit date: | 2009-01-28 | | Release date: | 2010-02-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Characterization of Solanum Tuberosum Multicystatin and its Structural Comparison with Other Cystatins.
Plant Cell, 21, 2009
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4MGJ
 | | Crystal structure of cytochrome P450 2B4 F429H in complex with 4-CPI | | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yang, Y, Zhang, H, Usharani, D, Bu, W, Im, S, Tarasev, M, Rwere, F, Meagher, J, Sun, C, Stuckey, J, Shaik, S, Waskell, L. | | Deposit date: | 2013-08-28 | | Release date: | 2014-08-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structural and Functional Characterization of a Cytochrome P450 2B4 F429H Mutant with an Axial Thiolate-Histidine Hydrogen Bond.
Biochemistry, 53, 2014
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5LFG
 | | X-ray structure of a new fully ligated carbomonoxy form of Trematomus newnesi hemoglobin (Hb1TnCO). | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha-1, Hemoglobin subunit beta-1/2, ... | | Authors: | Vitagliano, L, Mazzarella, L, Merlino, A, Vergara, A. | | Deposit date: | 2016-07-01 | | Release date: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fine Sampling of the RT Quaternary-Structure Transition of a Tetrameric Hemoglobin.
Chemistry, 23, 2017
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2VYP
 | | Rabbit-muscle G-actin in complex with myxobacterial rhizopodin | | Descriptor: | ACTIN, ALPHA SKELETAL MUSCLE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Hagelueken, G, Albrecht, S.C, Steinmetz, H, Jansen, R, Heinz, D.W, Kalesse, M, Schubert, W.-D. | | Deposit date: | 2008-07-25 | | Release date: | 2009-02-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Absolute Configuration of Rhizopodin and its Inhibition of Actin Polymerization by Dimerization.
Angew.Chem.Int.Ed.Engl., 48, 2009
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5LIV
 | | Crystal structure of myxobacterial CYP260A1 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome P450 CYP260A1,Cytochrome P450 CYP260A1, DIMETHYL SULFOXIDE, ... | | Authors: | Carius, Y, Khatri, Y, Bernhardt, R, Lancaster, C.R.D. | | Deposit date: | 2016-07-15 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structural characterization of CYP260A1 from Sorangium cellulosum to investigate the 1 alpha-hydroxylation of a mineralocorticoid.
FEBS Lett., 590, 2016
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4LRW
 | | Crystal Structure of K-Ras G12C (cysteine-light), GDP-bound | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-21 | | Release date: | 2013-11-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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2W10
 | | Mona SH3C in complex | | Descriptor: | GRB2-RELATED ADAPTOR PROTEIN 2, PHOSPHATE ION, TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 23 | | Authors: | Harkiolaki, M, Feller, S.M. | | Deposit date: | 2008-10-13 | | Release date: | 2009-05-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Distinct Binding Modes of Two Epitopes in Gab2 that Interact with the Sh3C Domain of Grb2.
Structure, 17, 2009
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8HTA
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2VNY
 | | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine | | Descriptor: | 1-(9H-purin-6-yl)piperidin-4-amine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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5LJK
 | | Crystal structure of human apo CRBP1 | | Descriptor: | Retinol-binding protein 1, SODIUM ION | | Authors: | Zanotti, G, Vallese, F, Berni, R, Menozzi, I. | | Deposit date: | 2016-07-18 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and molecular determinants affecting the interaction of retinol with human CRBP1.
J. Struct. Biol., 197, 2017
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5LKE
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4CXN
 | | Crystal structure of human insulin analogue (NMe-AlaB8)-insulin crystal form I | | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN | | Authors: | Kosinova, L, Veverka, V, Novotna, P, Collinsova, M, Urbanova, M, Jiracek, J, Moody, N.R, Turkenburg, J.P, Brzozowski, A.M, Zakova, L. | | Deposit date: | 2014-04-07 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | An Insight Into Structural and Biological Relevance of the T/R Transition of the B-Chain N-Terminus in Human Insulin.
Biochemistry, 53, 2014
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2WEC
 | | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-(1-NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXY PHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT | | Descriptor: | METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE, PENICILLOPEPSIN, SULFATE ION, ... | | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | | Deposit date: | 1998-02-03 | | Release date: | 1998-05-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues
J.Am.Chem.Soc., 120, 1998
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4CJ7
 | | Structure of Crenactin, an archeal actin-like protein | | Descriptor: | ACTIN/ACTIN FAMILY PROTEIN, ADENOSINE-5'-DIPHOSPHATE | | Authors: | Izore, T, Duman, R.E, Kureisaite-Ciziene, D, Lowe, J. | | Deposit date: | 2013-12-19 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crenactin from Pyrobaculum Calidifontis is Closely Related to Actin in Structure and Forms Steep Helical Filaments.
FEBS Lett., 588, 2014
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4LXK
 | | Crystal Structure of Human Beta Secretase in Complex with compound 11d | | Descriptor: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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