Database of articles cited by EMDB/PDB/SASBDB data

Keywords
Structure methods	All X-ray diffraction NMR electron microscopy small angle scattering neutron diffraction fiber diffraction powder diffraction infrared spectroscopy EPR fluorescence transfer theoretical model Hybrid
Author
Journal
IF	>30 >20 >10 >5 all

Title	Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
Journal, issue, pages	J. Med. Chem., Vol. 63, Page 8088-8113, Year 2020
Publish date	Oct 22, 2019 (structure data deposition date)
Authors	Lorthiois, E. / Roache, J. / Barnes-Seeman, D. / Altmann, E. / Hassiepen, U. / Turner, G. / Duvadie, R. / Hornak, V. / Karki, R.G. / Schiering, N. ...Lorthiois, E. / Roache, J. / Barnes-Seeman, D. / Altmann, E. / Hassiepen, U. / Turner, G. / Duvadie, R. / Hornak, V. / Karki, R.G. / Schiering, N. / Weihofen, W.A. / Perruccio, F. / Calhoun, A. / Fazal, T. / Dedic, D. / Durand, C. / Dussauge, S. / Fettis, K. / Tritsch, F. / Dentel, C. / Druet, A. / Liu, D. / Kirman, L. / Lachal, J. / Namoto, K. / Bevan, D. / Mo, R. / Monnet, G. / Muller, L. / Zessis, R. / Huang, X. / Lindsley, L. / Currie, T. / Chiu, Y.H. / Fridrich, C. / Delgado, P. / Wang, S. / Hollis-Symynkywicz, M. / Berghausen, J. / Williams, E. / Liu, H. / Liang, G. / Kim, H. / Hoffmann, P. / Hein, A. / Ramage, P. / D'Arcy, A. / Harlfinger, S. / Renatus, M. / Ruedisser, S. / Feldman, D. / Elliott, J. / Sedrani, R. / Maibaum, J. / Adams, C.M.
External links	J. Med. Chem. / PubMed:32551603
Methods	X-ray diffraction
Resolution	1.17 - 2.63 Å
Structure data	PDB-6t7p: human plasmakallikrein protease domain in complex with active site directed inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.416 Å PDB-6ts4: Coagulation factor XI protease domain in complex with active site inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.17 Å PDB-6ts5: Coagulation factor XI protease domain in complex with active site inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.29 Å PDB-6ts6: Coagulation factor XI protease domain in complex with active site inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.33 Å PDB-6ts7: Coagulation factor XI protease domain in complex with active site inhibitor Method: X-RAY DIFFRACTION / Resolution: 2.63 Å PDB-6usy: COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 Method: X-RAY DIFFRACTION / Resolution: 1.26 Å
Chemicals	ChemComp-GSH: GLUTATHIONE ChemComp-DMS: DIMETHYL SULFOXIDE / DMSO, precipitantYM ChemComp-PO4: PHOSPHATE ION ChemComp-GOL: GLYCEROL ChemComp-MU8: (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide ChemComp-HOH: WATER ChemComp-SO4: SULFATE ION ChemComp-NA: Unknown entry ChemComp-J7B: 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid ChemComp-NW2: 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid ChemComp-NW5: 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid ChemComp-NWE: 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid ChemComp-QGS*: 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
Source	homo sapiens (human)
Keywords	HYDROLASE / S1 protease / serine protease / structure-based drug design / active site directed inhibitor / OTHER