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6HKN
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BU of 6hkn by Molmil
Crystal structure of Compound 35 with ERK5
Descriptor: Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
Authors:Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
6HKM
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BU of 6hkm by Molmil
Crystal structure of Compound 1 with ERK5
Descriptor: Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
Authors:Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
7APM
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BU of 7apm by Molmil
tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL.
Descriptor: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-10-18
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
7APL
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BU of 7apl by Molmil
tRNA-guanine transglycosylase G87C mutant spin-labeled with MTSL
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-10-18
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
7A4X
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BU of 7a4x by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide
Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G.
Deposit date:2020-08-20
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A0B
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BU of 7a0b by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane
Descriptor: (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-07
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A3V
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BU of 7a3v by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane
Descriptor: 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-18
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A9E
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BU of 7a9e by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone
Descriptor: 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ...
Authors:Nguyen, D, You, S, Heine, A, Klebe, G.
Deposit date:2020-09-01
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A3X
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BU of 7a3x by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-18
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A6D
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BU of 7a6d by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol
Descriptor: (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-25
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A4K
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BU of 7a4k by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-19
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7ADN
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BU of 7adn by Molmil
apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant
Descriptor: FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Nguyen, D, You, S, Heine, A, Klebe, G.
Deposit date:2020-09-15
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
5JLW
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BU of 5jlw by Molmil
AntpHD with 15bp DNA duplex R-monothioated at Cytidine-8
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7R)P*AP*TP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)-3'), ...
Authors:White, M.A, Zandarashvili, L, Iwahara, J, Nguyen, D.
Deposit date:2016-04-27
Release date:2016-06-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.088 Å)
Cite:Stereospecific Effects of Oxygen-to-Sulfur Substitution in DNA Phosphate on Ion Pair Dynamics and Protein-DNA Affinity.
Chembiochem, 17, 2016
5JLX
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BU of 5jlx by Molmil
AntpHD with 15bp DNA duplex S-monothioated at Cytidine-8
Descriptor: DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7S)P*AP*TP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)-3'), Homeotic protein antennapedia, ...
Authors:White, M.A, Zandarashvili, L, Iwahara, J, Nguyen, D.
Deposit date:2016-04-27
Release date:2016-06-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.748 Å)
Cite:Stereospecific Effects of Oxygen-to-Sulfur Substitution in DNA Phosphate on Ion Pair Dynamics and Protein-DNA Affinity.
Chembiochem, 17, 2016
1A3D
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BU of 1a3d by Molmil
PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM
Descriptor: PHOSPHOLIPASE A2, SODIUM ION
Authors:Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A.
Deposit date:1998-01-20
Release date:1998-04-29
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing.
J.Mol.Biol., 279, 1998
1A3F
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BU of 1a3f by Molmil
PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM
Descriptor: PHOSPHOLIPASE A2
Authors:Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A.
Deposit date:1998-01-21
Release date:1998-04-29
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing.
J.Mol.Biol., 279, 1998
1HA9
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BU of 1ha9 by Molmil
SOLUTION STRUCTURE OF THE SQUASH TRYPSIN INHIBITOR MCoTI-II, NMR, 30 STRUCTURES.
Descriptor: TRYPSIN INHIBITOR II
Authors:Heitz, A, Hernandez, J.-F, Gagnon, J, Hong, T.T, Pham, T.T.C, Nguyen, T.M, Le-Nguyen, D, Chiche, L.
Deposit date:2001-04-02
Release date:2001-04-12
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Solution Structure of the Squash Trypsin Inhibitor Mcoti-II. A New Family for Cyclic Knottins
Biochemistry, 40, 2001
1ZTD
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BU of 1ztd by Molmil
Hypothetical Protein Pfu-631545-001 From Pyrococcus furiosus
Descriptor: Hypothetical Protein Pfu-631545-001
Authors:Fu, Z.-Q, Horanyi, P, Florence, Q, Liu, Z.-J, Chen, L, Lee, D, Habel, J, Xu, H, Nguyen, D, Chang, S.-H, Zhou, W, Zhang, H, Jenney Jr, F.E, Sha, B, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2005-05-26
Release date:2005-06-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Hypothetical Protein Pfu-631545-001 From Pyrococcus furiosus
To be Published
1Y81
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BU of 1y81 by Molmil
Conserved hypothetical protein Pfu-723267-001 from Pyrococcus furiosus
Descriptor: COENZYME A, THIOCYANATE ION, UNKNOWN ATOM OR ION, ...
Authors:Zhao, M, Chang, J, Habel, J, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Tempel, W, Zhou, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2004-12-10
Release date:2005-01-25
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Conserved hypothetical protein Pfu-723267-001 from Pyrococcus furiosus
To be published
1YBZ
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BU of 1ybz by Molmil
Conserved hypothetical protein from Pyrococcus furiosus Pfu-1581948-001
Descriptor: UNKNOWN ATOM OR ION, chorismate mutase
Authors:Lee, D, Chen, L, Nguyen, D, Dillard, B.D, Tempel, W, Habel, J, Zhou, W, Chang, S.-H, Kelley, L.-L.C, Liu, Z.-J, Lin, D, Zhang, H, Praissman, J, Bridger, S, Eneh, J.C, Hopkins, R.C, Jenney Jr, F.E, Lee, H.-S, Li, T, Poole II, F.L, Shah, C, Sugar, F.J, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2004-12-21
Release date:2005-02-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Conserved hypothetical protein from Pyrococcus furiosus Pfu-1581948-001
To be published
1Y82
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BU of 1y82 by Molmil
Conserved hypothetical protein Pfu-367848-001 from Pyrococcus furiosus
Descriptor: UNKNOWN ATOM OR ION, hypothetical protein
Authors:Horanyi, P, Tempel, W, Habel, J, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Florence, Q, Zhou, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2004-12-10
Release date:2005-01-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Conserved hypothetical protein Pfu-367848-001 from Pyrococcus furiosus
To be published
1YB3
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BU of 1yb3 by Molmil
Conserved hypothetical protein Pfu-178653-001 from Pyrococcus furiosus
Descriptor: UNKNOWN ATOM OR ION, hypothetical protein
Authors:Habel, J, Zhou, W, Chang, J, Zhao, M, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Tempel, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2004-12-19
Release date:2005-02-01
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Conserved hypothetical protein Pfu-178653-001 from Pyrococcus furiosus
To be published
1YD7
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BU of 1yd7 by Molmil
Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus
Descriptor: 2-keto acid:ferredoxin oxidoreductase subunit alpha, UNKNOWN ATOM OR ION
Authors:Horanyi, P, Florence, Q, Zhou, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Tempel, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2004-12-23
Release date:2005-02-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus
To be published
1YCY
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BU of 1ycy by Molmil
Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus
Descriptor: Conserved hypothetical protein
Authors:Huang, L, Liu, Z.-J, Lee, D, Tempel, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Zhou, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2004-12-23
Release date:2005-02-22
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus
To be published
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

 

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