5OTF
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![BU of 5otf by Molmil](/molmil-images/mine/5otf) | MRCK beta in complex with BDP-00009066 | Descriptor: | (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2017-08-21 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer. Cancer Res., 78, 2018
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1E92
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![BU of 1e92 by Molmil](/molmil-images/mine/1e92) | Pteridine reductase 1 from Leishmania major complexed with NADP+ and dihydrobiopterin | Descriptor: | 1,2-ETHANEDIOL, 7,8-DIHYDROBIOPTERIN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schuettelkopf, A.W, Hunter, W.N. | Deposit date: | 2000-10-04 | Release date: | 2001-10-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Pteridine Reductase Mechanism Correlates Pterin Metabolism with Drug Resistance in Trypanosomatid Parasites Nat.Struct.Biol., 8, 2001
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4TXE
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![BU of 4txe by Molmil](/molmil-images/mine/4txe) | ScCTS1 in complex with compound 5 | Descriptor: | (2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol, Endochitinase | Authors: | Schuettelkopf, A.W, van Aalten, D.M.F. | Deposit date: | 2014-07-03 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors FEBS Lett, 588, 2014
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1GUG
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![BU of 1gug by Molmil](/molmil-images/mine/1gug) | MopII from Clostridium pasteurianum complexed with tungstate | Descriptor: | CHLORIDE ION, MOLYBDATE BINDING PROTEIN II, SODIUM ION, ... | Authors: | Schuettelkopf, A.W, Harrison, J.A, Hunter, W.N. | Deposit date: | 2002-01-25 | Release date: | 2002-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Passive Acquisition of Ligand by the Mopii Molbindin from Clostridium Pasteurianum: Structures of Apo and Oxyanion-Bound Forms J.Biol.Chem., 277, 2002
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1GUS
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![BU of 1gus by Molmil](/molmil-images/mine/1gus) | |
1GUO
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![BU of 1guo by Molmil](/molmil-images/mine/1guo) | |
1GUN
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![BU of 1gun by Molmil](/molmil-images/mine/1gun) | |
1GUT
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![BU of 1gut by Molmil](/molmil-images/mine/1gut) | |
4AP0
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![BU of 4ap0 by Molmil](/molmil-images/mine/4ap0) | The mitotic kinesin Eg5 in complex with Mg-ADP and ispinesib | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ISPINESIB MESILATE, ... | Authors: | Schuettelkopf, A.W, Talapatra, S.K, Kozielski, F. | Deposit date: | 2012-03-30 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.594 Å) | Cite: | The Structure of the Ternary Eg5-Adp-Ispinesib Complex Acta Crystallogr.,Sect.D, 68, 2012
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2XVP
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![BU of 2xvp by Molmil](/molmil-images/mine/2xvp) | |
2BFP
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![BU of 2bfp by Molmil](/molmil-images/mine/2bfp) | Leishmania major pteridine reductase 1 in complex with NADP and tetrahydrobiopterin | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schuettelkopf, A.W, Hunter, W.N. | Deposit date: | 2004-12-10 | Release date: | 2005-08-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structures of Leishmania Major Pteridine Reductase Complexes Reveal the Active Site Features Important for Ligand Binding and to Guide Inhibitor Design J.Mol.Biol., 352, 2005
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2BF7
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![BU of 2bf7 by Molmil](/molmil-images/mine/2bf7) | Leishmania major pteridine reductase 1 in complex with NADP and biopterin | Descriptor: | 1,2-ETHANEDIOL, 7,8-DIHYDROBIOPTERIN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schuettelkopf, A.W, Hunter, W.N. | Deposit date: | 2004-12-06 | Release date: | 2005-08-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of Leishmania Major Pteridine Reductase Complexes Reveal the Active Site Features Important for Ligand Binding and to Guide Inhibitor Design J.Mol.Biol., 352, 2005
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2BFM
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![BU of 2bfm by Molmil](/molmil-images/mine/2bfm) | |
2BFO
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![BU of 2bfo by Molmil](/molmil-images/mine/2bfo) | Leishmania major pteridine reductase 1 in complex with NADPH | Descriptor: | 1,2-ETHANEDIOL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 1 | Authors: | Schuettelkopf, A.W, Hunter, W.N. | Deposit date: | 2004-12-10 | Release date: | 2005-08-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of Leishmania Major Pteridine Reductase Complexes Reveal the Active Site Features Important for Ligand Binding and to Guide Inhibitor Design J.Mol.Biol., 352, 2005
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2BFA
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![BU of 2bfa by Molmil](/molmil-images/mine/2bfa) | Leishmania major pteridine reductase 1 in complex with NADP and CB3717 | Descriptor: | 1,2-ETHANEDIOL, 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schuettelkopf, A.W, Hunter, W.N. | Deposit date: | 2004-12-06 | Release date: | 2005-08-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structures of Leishmania Major Pteridine Reductase Complexes Reveal the Active Site Features Important for Ligand Binding and to Guide Inhibitor Design J.Mol.Biol., 352, 2005
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5OTE
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![BU of 5ote by Molmil](/molmil-images/mine/5ote) | MRCK beta in complex with BDP-00008900 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole, CHLORIDE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2017-08-21 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer. Cancer Res., 78, 2018
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4UAL
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![BU of 4ual by Molmil](/molmil-images/mine/4ual) | MRCK beta in complex with BDP00005290 | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide, CHLORIDE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2014-08-10 | Release date: | 2014-10-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | A novel small-molecule MRCK inhibitor blocks cancer cell invasion. Cell Commun. Signal, 12, 2014
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4UAK
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![BU of 4uak by Molmil](/molmil-images/mine/4uak) | MRCK beta in complex with ADP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2014-08-10 | Release date: | 2014-10-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A novel small-molecule MRCK inhibitor blocks cancer cell invasion. Cell Commun. Signal, 12, 2014
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2JLB
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![BU of 2jlb by Molmil](/molmil-images/mine/2jlb) | Xanthomonas campestris putative OGT (XCC0866), complex with UDP- GlcNAc phosphonate analogue | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE, ... | Authors: | Schuettelkopf, A.W, Clarke, A.J, van Aalten, D.M.F. | Deposit date: | 2008-09-07 | Release date: | 2008-11-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights Into Mechanism and Specificity of O-Glcnac Transferase. Embo J., 27, 2008
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2W61
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![BU of 2w61 by Molmil](/molmil-images/mine/2w61) | |
2W63
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![BU of 2w63 by Molmil](/molmil-images/mine/2w63) | |
2W62
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![BU of 2w62 by Molmil](/molmil-images/mine/2w62) | Saccharomyces cerevisiae Gas2p in complex with laminaripentaose | Descriptor: | 1,4-BUTANEDIOL, GLYCOLIPID-ANCHORED SURFACE PROTEIN 2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | Authors: | Schuettelkopf, A.W, Hurtado-Guerrero, R, van Aalten, D.M.F. | Deposit date: | 2008-12-16 | Release date: | 2009-01-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular Mechanisms of Yeast Cell Wall Glucan Remodeling. J.Biol.Chem., 284, 2009
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2VSY
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![BU of 2vsy by Molmil](/molmil-images/mine/2vsy) | Xanthomonas campestris putative OGT (XCC0866), apostructure | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Schuettelkopf, A.W, Clarke, A.J, van Aalten, D.M.F. | Deposit date: | 2008-05-01 | Release date: | 2008-11-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Insights Into Mechanism and Specificity of O-Glcnac Transferase. Embo J., 27, 2008
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2XZ3
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![BU of 2xz3 by Molmil](/molmil-images/mine/2xz3) | BLV TM hairpin | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MALTOSE ABC TRANSPORTER PERIPLASMIC PROTEIN, ... | Authors: | Schuettelkopf, A.W, Lamb, D, Brighty, D.W, van Aalten, D.M.F. | Deposit date: | 2010-11-22 | Release date: | 2011-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Charge-Surrounded Pockets and Electrostatic Interactions with Small Ions Modulate the Activity of Retroviral Fusion Proteins. Plos Pathog., 7, 2011
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2XTK
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![BU of 2xtk by Molmil](/molmil-images/mine/2xtk) | |