5MXD
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![BU of 5mxd by Molmil](/molmil-images/mine/5mxd) | BACE-1 IN COMPLEX WITH LIGAND 32397778 | Descriptor: | Beta-secretase 1, CHLORIDE ION, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine | Authors: | Alexander, R. | Deposit date: | 2017-01-23 | Release date: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Human Beta Secretase 1 In Complex With Ligand 32397778 to be published
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2P16
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![BU of 2p16 by Molmil](/molmil-images/mine/2p16) | Factor Xa in Complex with the Inhibitor APIXABAN (BMS-562247) AKA 1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3, 4-C]PYRIDINE-3-CARBOXAMIDE | Descriptor: | 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE, CALCIUM ION, Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) | Authors: | Alexander, R. | Deposit date: | 2007-03-02 | Release date: | 2007-10-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of 1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-c]pyridine-3-carboxamide (Apixaban, BMS-562247), a Highly Potent, Selective, Efficacious, and Orally Bioavailable Inhibitor of Blood Coagulation Factor Xa. J.Med.Chem., 50, 2007
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1AUJ
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![BU of 1auj by Molmil](/molmil-images/mine/1auj) | BOVINE TRYPSIN COMPLEXED TO META-CYANO-BENZYLIC INHIBITOR | Descriptor: | 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Alexander, R, Smallwood, A, Kettner, C. | Deposit date: | 1997-08-28 | Release date: | 1998-10-14 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New inhibitors of thrombin and other trypsin-like proteases: hydrogen bonding of an aromatic cyano group with a backbone amide of the P1 binding site replaces binding of a basic side chain. Biochemistry, 36, 1997
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1AZ8
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![BU of 1az8 by Molmil](/molmil-images/mine/1az8) | BOVINE TRYPSIN COMPLEXED TO BIS-PHENYLAMIDINE INHIBITOR | Descriptor: | +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE, TRYPSIN | Authors: | Alexander, R, Smallwood, A. | Deposit date: | 1997-11-26 | Release date: | 1999-01-13 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Unexpected Binding Mode of a Bis-Phenylamidine Factor Xa Inhibitor Complexed to Bovine Trypsin To be Published
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8E2M
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![BU of 8e2m by Molmil](/molmil-images/mine/8e2m) | Bruton's tyrosine kinase (BTK) with compound 13 | Descriptor: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK | Authors: | Alexander, R, Milligan, C.M. | Deposit date: | 2022-08-15 | Release date: | 2022-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 65, 2022
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5CLM
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![BU of 5clm by Molmil](/molmil-images/mine/5clm) | 1,4-Oxazine BACE1 inhibitors | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | Deposit date: | 2015-07-16 | Release date: | 2015-09-30 | Last modified: | 2015-11-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads. J.Med.Chem., 58, 2015
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7K5M
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![BU of 7k5m by Molmil](/molmil-images/mine/7k5m) | CRYSTAL STRUCTURE OF HBV CAPSID Y132A MUTANT IN COMPLEX WITH N-(3-chloro-4-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide AT 2.65A RESOLUTION | Descriptor: | Capsid protein, ISOPROPYL ALCOHOL, N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide | Authors: | Kuduk, S.D, Stoops, B, Alexander, R, Lam, A.M, Espiritu, C, Vogel, R, Lau, V, Klumpp, K, Flores, O.A, Hartman, G.D, Lukacs, C.M, Abendroth, J. | Deposit date: | 2020-09-17 | Release date: | 2021-07-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Identification of a new class of HBV capsid assembly modulator. Bioorg.Med.Chem.Lett., 39, 2021
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1KIG
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![BU of 1kig by Molmil](/molmil-images/mine/1kig) | BOVINE FACTOR XA | Descriptor: | ANTICOAGULANT PEPTIDE, FACTOR XA | Authors: | Wei, A, Alexander, R, Chang, C.-H. | Deposit date: | 1997-04-24 | Release date: | 1998-10-28 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Unexpected binding mode of tick anticoagulant peptide complexed to bovine factor Xa. J.Mol.Biol., 283, 1998
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1RD4
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![BU of 1rd4 by Molmil](/molmil-images/mine/1rd4) | An allosteric inhibitor of LFA-1 bound to its I-domain | Descriptor: | 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE, Integrin alpha-L | Authors: | Crump, M.P, Ceska, T.A, Spyracopoulos, L, Henry, A, Archibald, S.C, Alexander, R, Taylor, R.J, Findlow, S.C, O'Connell, J, Robinson, M.K, Shock, A. | Deposit date: | 2003-11-05 | Release date: | 2004-03-30 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of an allosteric inhibitor of LFA-1 bound to the I-domain studied by crystallography, NMR, and calorimetry Biochemistry, 43, 2004
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