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PDB: 53 results
4TXE
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BU of 4txe by Molmil
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
2BFA
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BU of 2bfa by Molmil
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
2BFP
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BU of 2bfp by Molmil
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
1E92
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BU of 1e92 by Molmil
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
2XVP
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BU of 2xvp by Molmil
ChiA1 from Aspergillus fumigatus, apostructure
Descriptor: CLASS III CHITINASE CHIA1, PHOSPHATE ION
Authors:Schuettelkopf, A.W, van Aalten, D.M.F.
Deposit date:2010-10-27
Release date:2011-06-01
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Chem.Biol., 17, 2010
2CH9
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BU of 2ch9 by Molmil
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
2BFO
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BU of 2bfo by Molmil
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
2BF7
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BU of 2bf7 by Molmil
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
2BFM
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BU of 2bfm by Molmil
Leishmania major pteridine reductase 1 in complex with NADP and trimethoprim
Descriptor: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 1, TRIMETHOPRIM
Authors:Schuettelkopf, A.W, Hunter, W.N.
Deposit date:2004-12-09
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
9GGZ
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BU of 9ggz by Molmil
Human KRas4A (GMPPNP) in complex with compound 31
Descriptor: (3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-[[(3S)-pyrrolidin-3-yl]amino]-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one, COBALT (II) ION, GTPase KRas, ...
Authors:Schuettelkopf, A.W.
Deposit date:2024-08-14
Release date:2025-04-16
Last modified:2025-05-21
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 68, 2025
9GGX
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BU of 9ggx by Molmil
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
Last modified:2025-05-21
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., 68, 2025
9GGU
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BU of 9ggu by Molmil
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
Last modified:2025-05-21
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., 68, 2025
9GH0
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BU of 9gh0 by Molmil
Human KRas4A (GMPPNP) in complex with compound 32
Descriptor: (3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-piperazin-1-yl-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one, COBALT (II) ION, GTPase KRas, ...
Authors:Schuettelkopf, A.W.
Deposit date:2024-08-14
Release date:2025-04-16
Last modified:2025-05-21
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 68, 2025
9GGV
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BU of 9ggv by Molmil
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
Last modified:2025-05-21
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., 68, 2025
9GH1
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BU of 9gh1 by Molmil
Human KRas4A (GMPPNP) in complex with compound 34
Descriptor: (3Z)-18-(4-aminocyclohexyl)-21-[[4-(2-aminoethylamino)cyclohexyl]amino]-7-chloro-10-hydroxy-2,2-dioxo-2lambda6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one, COBALT (II) ION, GTPase KRas, ...
Authors:Schuettelkopf, A.W.
Deposit date:2024-08-14
Release date:2025-04-16
Last modified:2025-05-21
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 68, 2025
9GGT
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BU of 9ggt by Molmil
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
Last modified:2025-05-21
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., 68, 2025
9GH2
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BU of 9gh2 by Molmil
Human KRas4A (GMPPNP) in complex with compound 36
Descriptor: (3Z)-18-(4-aminocyclohexyl)-21-[4-(4-amino-1-piperidyl)-1-piperidyl]-7-chloro-10-hydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one, COBALT (II) ION, GTPase KRas, ...
Authors:Schuettelkopf, A.W.
Deposit date:2024-08-14
Release date:2025-04-16
Last modified:2025-05-21
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 68, 2025
9GGY
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BU of 9ggy by Molmil
Human KRas4A (GDP) in complex with compound 29
Descriptor: 1,2-ETHANEDIOL, 12-(1-aza-5-azanidaspiro[4.5]decan-8-yl)-18-[(1-chloro-3-hydroxy-1,2,3-benzothiadiazol-5-yl)-lambda4-sulfanylidene]-4-hydroxy-3,3-dioxo-3lambda6-thia-1,4,12,17-tetraza-2lambda6-thia-6,10,19-triaza-3, GTPase KRas, ...
Authors:Schuettelkopf, A.W.
Deposit date:2024-08-14
Release date:2025-04-16
Last modified:2025-05-21
Method:X-RAY DIFFRACTION (1.266 Å)
Cite:Reversible Small Molecule Multivariant Ras Inhibitors Display Tunable Affinity for the Active and Inactive Forms of Ras.
J.Med.Chem., 68, 2025
9GGW
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BU of 9ggw by Molmil
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
Last modified:2025-05-21
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., 68, 2025
9G0Y
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BU of 9g0y by Molmil
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
Last modified:2025-05-21
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., 68, 2025
9G4B
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BU of 9g4b by Molmil
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
Last modified:2025-05-21
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., 68, 2025
1GUN
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BU of 1gun by Molmil
MopII from Clostridium pasteurianum complexed with molybdate (partial)
Descriptor: CALCIUM ION, MOLYBDATE BINDING PROTEIN II, MOLYBDATE ION
Authors:Schuettelkopf, A.W, Harrison, J.A, Hunter, W.N.
Deposit date:2002-01-28
Release date:2002-02-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.83 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
1GUT
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BU of 1gut by Molmil
MopII from Clostridium pasteurianum (apo2)
Descriptor: CHLORIDE ION, MAGNESIUM ION, MOLYBDATE BINDING PROTEIN II
Authors:Schuettelkopf, A.W, Harrison, J.A, Hunter, W.N.
Deposit date:2002-01-28
Release date:2002-02-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.5 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
1GUO
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BU of 1guo by Molmil
MopII from Clostridium pasteurianum complexed with molybdate
Descriptor: MOLYBDATE BINDING PROTEIN II, MOLYBDATE ION
Authors:Schuettelkopf, A.W, Harrison, J.A, Hunter, W.N.
Deposit date:2002-01-28
Release date:2002-02-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 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
1GUS
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BU of 1gus by Molmil
MopII from Clostridium pasteurianum (apo1)
Descriptor: CHLORIDE ION, MAGNESIUM ION, MOLYBDATE BINDING PROTEIN II
Authors:Schuettelkopf, A.W, Harrison, J.A, Hunter, W.N.
Deposit date:2002-01-28
Release date:2002-02-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 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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