2XIY
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![BU of 2xiy by Molmil](/molmil-images/mine/2xiy) | Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | Descriptor: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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6RSR
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![BU of 6rsr by Molmil](/molmil-images/mine/6rsr) | TBK1 in complex with compound 2 | Descriptor: | Serine/threonine-protein kinase TBK1, ~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | Deposit date: | 2019-05-22 | Release date: | 2020-01-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor. J.Med.Chem., 63, 2020
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6RST
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![BU of 6rst by Molmil](/molmil-images/mine/6rst) | TBK1 in complex with inhibitor compound 24 | Descriptor: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1 | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | Deposit date: | 2019-05-22 | Release date: | 2020-01-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor. J.Med.Chem., 63, 2020
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6RSU
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![BU of 6rsu by Molmil](/molmil-images/mine/6rsu) | TBK1 in complex with Inhibitor compound 35 | Descriptor: | 3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one, Serine/threonine-protein kinase TBK1 | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | Deposit date: | 2019-05-22 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor. J.Med.Chem., 63, 2020
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2V5Q
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![BU of 2v5q by Molmil](/molmil-images/mine/2v5q) | CRYSTAL STRUCTURE OF WILD-TYPE PLK-1 KINASE DOMAIN IN COMPLEX WITH A SELECTIVE DARPIN | Descriptor: | DESIGN ANKYRIN REPEAT PROTEIN, SERINE/THREONINE-PROTEIN KINASE PLK1 | Authors: | Bandeiras, T.M, Hillig, R.C, Matias, P.M, Eberspaecher, U, Fanghaenel, J, Thomaz, M, Miranda, S, Crusius, K, Puetter, V, Amstutz, P, Gulotti-Georgieva, M, Binz, H.K, Holz, C, Schmitz, A.A.P, Lang, C, Donner, P, Egner, U, Carrondo, M.A, Mueller-Tiemann, B. | Deposit date: | 2007-07-08 | Release date: | 2008-04-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of wild-type Plk-1 kinase domain in complex with a selective DARPin. Acta Crystallogr. D Biol. Crystallogr., 64, 2008
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2XJ0
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![BU of 2xj0 by Molmil](/molmil-images/mine/2xj0) | Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen | Descriptor: | (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XIZ
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![BU of 2xiz by Molmil](/molmil-images/mine/2xiz) | Protein kinase Pim-1 in complex with fragment-3 from crystallographic fragment screen | Descriptor: | (E)-PYRIDIN-4-YL-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XJ1
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![BU of 2xj1 by Molmil](/molmil-images/mine/2xj1) | Protein kinase Pim-1 in complex with small molecule inibitor | Descriptor: | (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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4ARK
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![BU of 4ark by Molmil](/molmil-images/mine/4ark) | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP | Descriptor: | 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ... | Authors: | Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C. | Deposit date: | 2012-04-24 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories Bioorg.Med.Chem.Lett., 23, 2013
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1KSH
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![BU of 1ksh by Molmil](/molmil-images/mine/1ksh) | Complex of Arl2 and PDE delta, Crystal Form 2 (native) | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Hanzal-Bayer, M, Renault, L, Roversi, P, Wittinghofer, A, Hillig, R.C. | Deposit date: | 2002-01-13 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The complex of Arl2-GTP and PDE delta: from structure to function. EMBO J., 21, 2002
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1KSG
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![BU of 1ksg by Molmil](/molmil-images/mine/1ksg) | Complex of Arl2 and PDE delta, Crystal Form 1 | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, RETINAL ROD RHODOPSIN-SENSITIVE CGMP 3',5'-CYCLIC PHOSPHODIESTERASE DELTA-SUBUNIT, ... | Authors: | Hanzal-Bayer, M, Renault, L, Roversi, P, Wittinghofer, A, Hillig, R.C. | Deposit date: | 2002-01-13 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The complex of Arl2-GTP and PDE delta: from structure to function. EMBO J., 21, 2002
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1KSJ
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![BU of 1ksj by Molmil](/molmil-images/mine/1ksj) | Complex of Arl2 and PDE delta, Crystal Form 2 (SeMet) | Descriptor: | BETA-MERCAPTOETHANOL, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Hanzal-Bayer, M, Renault, L, Roversi, P, Wittinghofer, A, Hillig, R.C. | Deposit date: | 2002-01-13 | Release date: | 2002-05-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The complex of Arl2-GTP and PDE delta: from structure to function EMBO J., 21, 2002
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1JGE
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![BU of 1jge by Molmil](/molmil-images/mine/1jge) | HLA-B*2705 bound to nona-peptide m9 | Descriptor: | BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, B-27 B*2705 ALPHA CHAIN, ... | Authors: | Hulsmeyer, M, Hillig, R.C, Volz, A, Ruhl, M, Schroder, W, Saenger, W, Ziegler, A, Uchanska-Ziegler, B. | Deposit date: | 2001-06-25 | Release date: | 2002-10-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | HLA-B27 subtypes differentially associated with disease exhibit subtle structural
alterations J.Biol.Chem., 277, 2002
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1K5N
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![BU of 1k5n by Molmil](/molmil-images/mine/1k5n) | HLA-B*2709 BOUND TO NONA-PEPTIDE M9 | Descriptor: | GLYCEROL, beta-2-microglobulin, light chain, ... | Authors: | Hulsmeyer, M, Hillig, R.C, Volz, A, Ruhl, M, Schroder, W, Saenger, W, Ziegler, A, Uchanska-Ziegler, B. | Deposit date: | 2001-10-11 | Release date: | 2002-10-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | HLA-B27 Subtypes Differentially Associated with Disease Exhibit Subtle Structural Alterations J.Biol.Chem., 277, 2002
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6N7R
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![BU of 6n7r by Molmil](/molmil-images/mine/6n7r) | Saccharomyces cerevisiae spliceosomal E complex (ACT1) | Descriptor: | 56 kDa U1 small nuclear ribonucleoprotein component, ACT1 pre-mRNA, Pre-mRNA-processing factor 39, ... | Authors: | Liu, S, Li, X, Zhou, Z.H, Zhao, R. | Deposit date: | 2018-11-28 | Release date: | 2019-09-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | A unified mechanism for intron and exon definition and back-splicing. Nature, 573, 2019
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6N7P
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![BU of 6n7p by Molmil](/molmil-images/mine/6n7p) | S. cerevisiae spliceosomal E complex (UBC4) | Descriptor: | 56 kDa U1 small nuclear ribonucleoprotein component, Nuclear cap-binding protein complex subunit 1, Nuclear cap-binding protein subunit 2, ... | Authors: | Liu, S, Li, X, Zhou, Z.H, Zhao, R. | Deposit date: | 2018-11-27 | Release date: | 2019-09-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | A unified mechanism for intron and exon definition and back-splicing. Nature, 573, 2019
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6BK8
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![BU of 6bk8 by Molmil](/molmil-images/mine/6bk8) | S. cerevisiae spliceosomal post-catalytic P complex | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, Lea1, ... | Authors: | Liu, S, Li, X, Zhou, Z.H, Zhao, R. | Deposit date: | 2017-11-07 | Release date: | 2018-02-21 | Last modified: | 2020-10-14 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure of the yeast spliceosomal postcatalytic P complex. Science, 358, 2017
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6ZUG
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![BU of 6zug by Molmil](/molmil-images/mine/6zug) | Crystal Structure of Thrombin in complex with compound10 | Descriptor: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-22 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUU
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![BU of 6zuu by Molmil](/molmil-images/mine/6zuu) | Crystal structure of Thrombin in complex with compound30 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-10-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV7
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![BU of 6zv7 by Molmil](/molmil-images/mine/6zv7) | Crystal Structure of Thrombin in complex with compound42b | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-24 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUH
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![BU of 6zuh by Molmil](/molmil-images/mine/6zuh) | Crystal Structure of Thrombin in complex with compound17 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-22 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUW
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![BU of 6zuw by Molmil](/molmil-images/mine/6zuw) | Crystal Structure of Thrombin in complex with compound40 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUN
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![BU of 6zun by Molmil](/molmil-images/mine/6zun) | Crystal Structure of Thrombin in complex with compound20a | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.793 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUX
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![BU of 6zux by Molmil](/molmil-images/mine/6zux) | Crystal Structure of Thrombin in complex with compound42a | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-23 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV8
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![BU of 6zv8 by Molmil](/molmil-images/mine/6zv8) | Crystal Structure of Thrombin in complex with compound51 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-24 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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