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1A7Y
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BU of 1a7y by Molmil
CRYSTAL STRUCTURE OF ACTINOMYCIN D
Descriptor: ACTINOMYCIN D, ETHYL ACETATE, METHANOL
Authors:Schafer, M, Sheldrick, G.M, Bahner, I, Lackner, H.
Deposit date:1998-03-19
Release date:1999-03-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Crystal Structures of Actinomycin D and Actinomycin Z3.
Angew.Chem.Int.Ed.Engl., 37, 1998
1A7Z
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BU of 1a7z by Molmil
CRYSTAL STRUCTURE OF ACTINOMYCIN Z3
Descriptor: ACTINOMYCIN Z3, BENZENE
Authors:Schafer, M.
Deposit date:1998-03-19
Release date:1999-03-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Crystal Structures of Actinomycin D and Actinomycin Z3.
Angew.Chem.Int.Ed.Engl., 37, 1998
5L40
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BU of 5l40 by Molmil
polyketide ketoreductase SimC7 - apo crystal form 1
Descriptor: polyketide ketoreductase SimC7
Authors:Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J.
Deposit date:2016-05-24
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
5L4L
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BU of 5l4l by Molmil
polyketide ketoreductase SimC7 - ternary complex with NADP+ and 7-oxo-SD8
Descriptor: 7-oxo-simocyclinone D8, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J.
Deposit date:2016-05-25
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
5L3Z
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BU of 5l3z by Molmil
polyketide ketoreductase SimC7 - binary complex with NADP+
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, polyketide ketoreductase SimC7
Authors:Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J.
Deposit date:2016-05-24
Release date:2016-10-05
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
5L45
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BU of 5l45 by Molmil
polyketide ketoreductase SimC7 - apo crystal form 2
Descriptor: GLYCEROL, SimC7, TETRAETHYLENE GLYCOL
Authors:Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J.
Deposit date:2016-05-25
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
8ATL
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BU of 8atl by Molmil
Discovery of IRAK4 Inhibitor 23
Descriptor: Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-08-23
Release date:2023-09-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.464 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8ATN
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BU of 8atn by Molmil
Discovery of IRAK4 Inhibitor 38
Descriptor: Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-08-23
Release date:2023-09-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.171 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8ATB
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BU of 8atb by Molmil
Discovery of IRAK4 Inhibitor 16
Descriptor: GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-08-22
Release date:2023-11-29
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BR6
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BU of 8br6 by Molmil
Discovery of IRAK4 Inhibitor 40
Descriptor: ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-11-22
Release date:2024-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.167 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BR7
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BU of 8br7 by Molmil
Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839
Descriptor: 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-11-22
Release date:2024-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.119 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BR5
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BU of 8br5 by Molmil
Discovery of IRAK4 Inhibitor 41
Descriptor: Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Authors:Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
Deposit date:2022-11-22
Release date:2024-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
1E3G
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BU of 1e3g by Molmil
Human Androgen Receptor Ligand Binding in complex with the ligand metribolone (R1881)
Descriptor: (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE, ANDROGEN RECEPTOR
Authors:Matias, P.M, Donner, P, Coelho, R, Thomaz, M, Peixoto, C, Macedo, S, Otto, N, Joschko, S, Scholz, P, Wegg, A, Basler, S, Schafer, M, Ruff, M, Egner, U, Carrondo, M.A.
Deposit date:2000-06-14
Release date:2001-06-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations.
J. Biol. Chem., 275, 2000
1E3K
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BU of 1e3k by Molmil
Human Progesteron Receptor Ligand Binding Domain in complex with the ligand metribolone (R1881)
Descriptor: (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE, PROGESTERONE RECEPTOR
Authors:Matias, P.M, Donner, P, Coelho, R, Thomaz, M, Peixoto, C, Macedo, S, Otto, N, Joschko, S, Scholz, P, Wegg, A, Basler, S, Schafer, M, Egner, U, Carrondo, M.A.
Deposit date:2000-06-19
Release date:2001-06-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations.
J. Biol. Chem., 275, 2000
2XJ0
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BU of 2xj0 by Molmil
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:2011-07-13
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
2XJ2
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BU of 2xj2 by Molmil
Protein kinase Pim-1 in complex with small molecule inhibitor
Descriptor: (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)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:2011-07-13
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
2XIZ
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BU of 2xiz by Molmil
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:2011-07-13
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
2XIY
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BU of 2xiy by Molmil
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:2011-07-13
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
2XIX
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BU of 2xix by Molmil
Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen
Descriptor: 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, 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:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ1
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BU of 2xj1 by Molmil
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:2011-07-13
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
8RIJ
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BU of 8rij by Molmil
Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835
Descriptor: CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Schafer, M, Meibom, D, Wasnaire, P, Beyer, K, Broehl, A, Cancho-Grande, Y, Elowe, N, Henninger, K, Johannes, S, Jungmann, N, Krainz, T, Lindner, N, Maassen, S, MacDonald, B, Menshykau, D, Mittendorf, J, Sanchez, G, Stefan, E, Torge, A, Xing, Y, Zubov, D.
Deposit date:2023-12-18
Release date:2024-02-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor.
J.Med.Chem., 67, 2024
1SHO
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BU of 1sho by Molmil
CRYSTAL STRUCTURE OF VANCOMYCIN AT ATOMIC RESOLUTION
Descriptor: ACETATE ION, CHLORIDE ION, VANCOMYCIN, ...
Authors:Sheldrick, G.M.
Deposit date:1997-07-23
Release date:1997-12-24
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Crystal Structure of Vancomycin.
Structure, 4, 1996
6ZUG
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BU of 6zug by Molmil
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:2020-11-25
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
6ZUU
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BU of 6zuu by Molmil
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:2020-11-25
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
6ZV7
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BU of 6zv7 by Molmil
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:2020-11-25
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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