1OIK
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![BU of 1oik by Molmil](/molmil-images/mine/1oik) | Crystal structure of the alkylsulfatase AtsK, a non-heme Fe(II) alphaketoglutarate dependent Dioxygenase in complex with fe, alphaketoglutarate and 2-ethyl-1-hexanesulfuric acid | Descriptor: | (2R)-2-ETHYL-1-HEXANESULFONIC ACID, 2-OXOGLUTARIC ACID, FE (II) ION, ... | Authors: | Mueller, I, Kahnert, A, Pape, T, Dierks, T, Meyer-Klauke, W, Kertesz, M.A, Uson, I. | Deposit date: | 2003-06-18 | Release date: | 2004-03-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Crystal Structure of the Alkylsulfatase Atsk: Insights Into the Catalytic Mechanism of the Fe(II) Alpha-Ketoglutarate-Dependent Dioxygenase Superfamily Biochemistry, 42, 2004
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1OIJ
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![BU of 1oij by Molmil](/molmil-images/mine/1oij) | Crystal structure of the alkylsulfatase AtsK, a non-heme Fe(II) alphaketoglutarate dependent Dioxygenase in complex with alphaketoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, PUTATIVE ALKYLSULFATASE ATSK, SODIUM ION | Authors: | Mueller, I, Kahnert, A, Pape, T, Dierks, T, Meyer-Klauke, W, Kertesz, M.A, Uson, I. | Deposit date: | 2003-06-18 | Release date: | 2004-03-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the Alkylsulfatase Atsk: Insights Into the Catalytic Mechanism of the Fe(II) Alpha-Ketoglutarate-Dependent Dioxygenase Superfamily Biochemistry, 42, 2004
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1OII
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![BU of 1oii by Molmil](/molmil-images/mine/1oii) | Crystal structure of the alkylsulfatase AtsK, a non-heme Fe(II) alphaketoglutarate dependent Dioxygenase in complex with iron and alphaketoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, FE (II) ION, PUTATIVE ALKYLSULFATASE ATSK | Authors: | Mueller, I, Kahnert, A, Pape, T, Dierks, T, Meyer-Klauke, W, Kertesz, M.A, Uson, I. | Deposit date: | 2003-06-18 | Release date: | 2004-03-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Crystal Structure of the Alkylsulfatase Atsk: Insights Into the Catalytic Mechanism of the Fe(II) Alpha-Ketoglutarate-Dependent Dioxygenase Superfamily Biochemistry, 42, 2004
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1OIH
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![BU of 1oih by Molmil](/molmil-images/mine/1oih) | Crystal structure of the alkylsulfatase AtsK, a non-heme Fe(II) alphaketoglutarate dependent Dioxygenase | Descriptor: | PUTATIVE ALKYLSULFATASE ATSK, SODIUM ION | Authors: | Mueller, I, Kahnert, A, Pape, T, Dierks, T, Meyer-Klauke, W, Kertesz, M, Uson, I. | Deposit date: | 2003-06-18 | Release date: | 2004-03-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal Structure of the Alkylsulfatase Atsk: Insights Into the Catalytic Mechanism of the Fe(II) -Ketoglutarate-Dependent Dioxygenase Superfamily Biochemistry, 42, 2004
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1VZ5
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![BU of 1vz5 by Molmil](/molmil-images/mine/1vz5) | Succinate Complex of AtsK | Descriptor: | PUTATIVE ALKYLSULFATASE ATSK, SUCCINIC ACID | Authors: | Mueller, I, Stueckl, A.C, Uson, I, Kertesz, M. | Deposit date: | 2004-05-14 | Release date: | 2004-11-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Succinate Complex Crystal Structures of the Alpha-Ketoglutarate-Dependent Dioxygenase Atsk: Steric Aspects of Enzyme Self-Hydroxylation J.Biol.Chem., 280, 2005
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1VZ4
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![BU of 1vz4 by Molmil](/molmil-images/mine/1vz4) | Fe-Succinate Complex of AtsK | Descriptor: | FE (II) ION, PUTATIVE ALKYLSULFATASE ATSK, SUCCINIC ACID | Authors: | Mueller, I, Stueckl, A.C, Uson, I, Kertesz, M. | Deposit date: | 2004-05-14 | Release date: | 2004-11-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Succinate Complex Crystal Structures of the Alpha-Ketoglutarate-Dependent Dioxygenase Atsk: Steric Aspects of Enzyme Self-Hydroxylation J.Biol.Chem., 280, 2005
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3P45
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![BU of 3p45 by Molmil](/molmil-images/mine/3p45) | Crystal structure of apo-caspase-6 at physiological pH | Descriptor: | caspase-6 | Authors: | Mueller, I, Lamers, M.B.A.C, Ritchie, A.J, Dominguez, C, Munoz, I, Maillard, M, Kiselyov, A. | Deposit date: | 2010-10-06 | Release date: | 2011-06-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Crystal structures of active and inhibitor-bound human Casp6 To be Published
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3P4U
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![BU of 3p4u by Molmil](/molmil-images/mine/3p4u) | Crystal structure of active caspase-6 in complex with Ac-VEID-CHO inhibitor | Descriptor: | Ac-VEID-CHO inhibitor, Caspase-6 | Authors: | Mueller, I, Lamers, M.B.A.C, Ritchie, A.J, Dominguez, C, Munoz, I, Maillard, M, Kiselyov, A. | Deposit date: | 2010-10-07 | Release date: | 2011-09-28 | Last modified: | 2015-12-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of active and inhibitor-bound human Casp6 To be Published
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7QNG
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![BU of 7qng by Molmil](/molmil-images/mine/7qng) | Structure of a MHC I-Tapasin-ERp57 complex | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-B alpha chain, ... | Authors: | Mueller, I.K, Thomas, C, Trowitzsch, S, Tampe, R. | Deposit date: | 2021-12-20 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of an MHC I-tapasin-ERp57 editing complex defines chaperone promiscuity. Nat Commun, 13, 2022
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3QNW
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![BU of 3qnw by Molmil](/molmil-images/mine/3qnw) | Caspase-6 in complex with Z-VAD-FMK inhibitor | Descriptor: | Caspase-6, Z-VAD-FMK | Authors: | Mueller, I, Lamers, M, Ritchie, A, Park, H, Dominguez, C, Munoz, I, Maillard, M, Kiselyov, A. | Deposit date: | 2011-02-09 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of human caspase-6 in complex with Z-VAD-FMK: New peptide binding mode observed for the non-canonical caspase conformation. Bioorg.Med.Chem.Lett., 21, 2011
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2OB2
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![BU of 2ob2 by Molmil](/molmil-images/mine/2ob2) | ppm1 in the absence of 1,8-ANS (cf 1JD) | Descriptor: | GLYCEROL, Leucine carboxyl methyltransferase 1, PHOSPHATE ION, ... | Authors: | Groves, M.R, Mueller, I.B, Kreplin, X, Mueller-Dieckmann, J. | Deposit date: | 2006-12-18 | Release date: | 2007-01-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | A method for the general identification of protein crystals in crystallization experiments using a noncovalent fluorescent dye. Acta Crystallogr.,Sect.D, 63, 2007
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2X81
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![BU of 2x81 by Molmil](/molmil-images/mine/2x81) | STRUCTURE OF AURORA A IN COMPLEX WITH MLN8054 | Descriptor: | 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Savory, W, Mueller, I, Mason, C.S, Lamers, M, Williams, D.H, Eyers, P.A. | Deposit date: | 2010-03-05 | Release date: | 2010-05-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Drug-Resistant Aurora a Mutants for Cellular Target Validation of the Small Molecule Kinase Inhibitors Mln8054 and Mln8237. Acs Chem.Biol., 5, 2010
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5L8O
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![BU of 5l8o by Molmil](/molmil-images/mine/5l8o) | crystal structure of human FABP6 in complex with cholate | Descriptor: | CHOLIC ACID, DI(HYDROXYETHYL)ETHER, Gastrotropin | Authors: | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | Deposit date: | 2016-06-08 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6). J.Med.Chem., 59, 2016
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5L8N
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![BU of 5l8n by Molmil](/molmil-images/mine/5l8n) | crystal structure of human FABP6 protein with fragment 1 | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 5,6-dimethyl-1~{H}-benzimidazol-2-amine, DI(HYDROXYETHYL)ETHER, ... | Authors: | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | Deposit date: | 2016-06-08 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6). J.Med.Chem., 59, 2016
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4CBY
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![BU of 4cby by Molmil](/molmil-images/mine/4cby) | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | Descriptor: | (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | Deposit date: | 2013-10-17 | Release date: | 2013-12-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease. J. Med. Chem., 56, 2013
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4CBT
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![BU of 4cbt by Molmil](/molmil-images/mine/4cbt) | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | Descriptor: | (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, ZINC ION | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | Deposit date: | 2013-10-16 | Release date: | 2013-12-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease. J. Med. Chem., 56, 2013
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5L8I
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![BU of 5l8i by Molmil](/molmil-images/mine/5l8i) | crystal structure of human FABP6 apo-protein | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, DI(HYDROXYETHYL)ETHER, Gastrotropin, ... | Authors: | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | Deposit date: | 2016-06-08 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6). J.Med.Chem., 59, 2016
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5MHP
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![BU of 5mhp by Molmil](/molmil-images/mine/5mhp) | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | Descriptor: | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Fleury, D, Mueller, I, Lamers, M, Triballeau, N, Mollat, P, Vercheval, L. | Deposit date: | 2016-11-25 | Release date: | 2017-08-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis. J. Med. Chem., 60, 2017
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