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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2BFM
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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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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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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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1GUN
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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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1GUO
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1GUS
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1GUT
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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
 | | 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: | 2024-11-13 | | 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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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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4AY6
 | | Human O-GlcNAc transferase (OGT) in complex with UDP-5SGlcNAc and substrate peptide | | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, SULFATE ION, TGF-BETA-ACTIVATED KINASE 1 AND MAP3K7-BINDING PROTEIN 1, ... | | Authors: | Schimpl, M, Zheng, X, Blair, D.E, Schuettelkopf, A.W, Navratilova, I, Aristotelous, T, Ferenbach, A.T, Macnaughtan, M.A, Borodkin, V.S, van Aalten, D.M.F. | | Deposit date: | 2012-06-18 | | Release date: | 2012-10-24 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | O-Glcnac Transferase Invokes Nucleotide Sugar Pyrophosphate Participation in Catalysis
Nat.Chem.Biol., 8, 2012
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3ZF8
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4AY5
 | | Human O-GlcNAc transferase (OGT) in complex with UDP and glycopeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GTAB1TIDE, UDP-N-ACETYLGLUCOSAMINE--PEPTIDE N-ACETYLGLUCOSAMINYL TRANSFERASE 110 KDA SUBUNIT, ... | | Authors: | Schimpl, M, Zheng, X, Blair, D.E, Schuettelkopf, A.W, Navratilova, I, Aristotelous, T, Ferenbach, A.T, Macnaughtan, M.A, Borodkin, V.S, van Aalten, D.M.F. | | Deposit date: | 2012-06-18 | | Release date: | 2012-10-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | O-Glcnac Transferase Invokes Nucleotide Sugar Pyrophosphate Participation in Catalysis
Nat.Chem.Biol., 8, 2012
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2CH9
 | | Crystal structure of dimeric human cystatin F | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W, van Aalten, D.M.F. | | Deposit date: | 2006-03-13 | | Release date: | 2006-04-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis of Reduction-Dependent Activation of Human Cystatin F.
J.Biol.Chem., 281, 2006
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9G0Y
 | | Human KRas4A (GDP) in complex with compound 11 | | Descriptor: | 1,2-ETHANEDIOL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-07-09 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 2025
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9G4B
 | | Human KRas4A (GDP) in complex with compound 15 | | Descriptor: | (3Z)-7-chloro-10,21-dihydroxy-2,2-dioxo-18-(4-piperidyl)-2-lambda-6,5-dithia-3,12,18-triazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-07-15 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 2025
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9GGU
 | | Human KRas4A (GDP) in complex with compound 9 | | Descriptor: | 1,2-ETHANEDIOL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-08-14 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 2025
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9GGV
 | | Human KRas4A (GDP) in complex with compound 14 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide, GTPase KRas, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-08-14 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 2025
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9GGT
 | | Human KRas4A (GDP) in complex with compound 8 | | Descriptor: | 1,2-ETHANEDIOL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-08-14 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 2025
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9GGX
 | | Human KRas4A (GMPPNP) in complex with compound 19 | | Descriptor: | (3E,15S)-17-(cis-4-aminocyclohexyl)-7-chloro-10,15,20-trihydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,17-triazatetracyclo[17.3.1.04,12.06,11]tricosa-1(22),3,6(11),7,9,19(23),20-heptaen-18-one, COBALT (II) ION, GTPase KRas, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-08-14 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 2025
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9GGW
 | | Human KRas4A (GDP) in complex with compound 16 | | Descriptor: | 1,2-ETHANEDIOL, 11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one, GTPase KRas, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2024-08-14 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 2025
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