3SBK
 
 | | Russell's viper venom serine proteinase, RVV-V (PPACK-bound form) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Vipera russelli proteinase RVV-V gamma | | Authors: | Nakayama, D, Ben Ammar, Y, Takeda, S. | | Deposit date: | 2011-06-05 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural basis of coagulation factor V recognition for cleavage by RVV-V
Febs Lett., 585, 2011
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3S9C
 | | Russell's viper venom serine proteinase, RVV-V in complex with the fragment (residues 1533-1546) of human factor V | | Descriptor: | ACETATE ION, Coagulation factor V, Vipera russelli proteinase RVV-V gamma, ... | | Authors: | Nakayama, D, Ben Ammar, Y, Takeda, S. | | Deposit date: | 2011-06-01 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of coagulation factor V recognition for cleavage by RVV-V
Febs Lett., 585, 2011
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3S9A
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3S9B
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3VN4
 | | Crystal structure of the exosite-containing fragment of human ADAMTS13 (P475S mutant) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, A disintegrin and metalloproteinase with thrombospondin motifs 13, ... | | Authors: | Nakayama, D, Akiyama, M, Takeda, S, Kokame, K, Takagi, J, Miyata, T. | | Deposit date: | 2011-12-21 | | Release date: | 2012-12-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural analysis and biochemical studies of ADAMTS13 P475S mutant
To be Published
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4B6L
 | | Discovery of Oral Polo-Like Kinase (PLK) Inhibitors with Enhanced Selectivity Profile using Residue Targeted Drug Design | | Descriptor: | 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide, SERINE/THREONINE-PROTEIN KINASE PLK3, SULFATE ION | | Authors: | Brown, K, Charrier, J.D, Durrant, S, Griffiths, M, Hudson, C, Kay, D, Knegtel, R, ODonnell, M, Pierard, F, Twin, H, Weber, P, Young, S. | | Deposit date: | 2012-08-14 | | Release date: | 2013-08-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Oral Polo-Like Kinase (Plk) Inhibitors with Enhanced Selectivity Profile Using Residue Targeted Drug Design
To be Published
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5YX1
 | | Crystal structure of hematopoietic prostaglandin D synthase in complex with U004 | | Descriptor: | GLUTATHIONE, GLYCEROL, Hematopoietic prostaglandin D synthase, ... | | Authors: | Kamo, M, Furubayashi, N, Inaka, K, Aritake, K, Urade, Y, Takaya, D, Tanaka, A. | | Deposit date: | 2017-12-01 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Crystal structure of hematopoietic prostaglandin D synthase in complex with U004
To Be Published
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2F6F
 | | The structure of the S295F mutant of human PTP1B | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein phosphatase, ... | | Authors: | Montalibet, J, Skorey, K, McKay, D, Scapin, G, Asante-Appiah, E, Kennedy, B.P. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Residues distant from the active site influence protein-tyrosine phosphatase 1B inhibitor binding.
J.Biol.Chem., 281, 2006
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5YVB
 | | Structure of CaMKK2 in complex with CKI-011 | | Descriptor: | (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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5YV9
 | | Structure of CaMKK2 in complex with CKI-009 | | Descriptor: | 5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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5YV8
 | | Structure of CaMKK2 in complex with CKI-002 | | Descriptor: | 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.927 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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5YVC
 | | Structure of CaMKK2 in complex with CKI-012 | | Descriptor: | 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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5YVA
 | | Structure of CaMKK2 in complex with CKI-010 | | Descriptor: | 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (2.574 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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5YWX
 | | Crystal structure of hematopoietic prostaglandin D synthase in complex with F092 | | Descriptor: | GLUTATHIONE, GLYCEROL, Hematopoietic prostaglandin D synthase, ... | | Authors: | Kamo, M, Furubayashi, N, Inaka, K, Aritake, K, Omura, A, Tanaka, A. | | Deposit date: | 2017-11-30 | | Release date: | 2018-09-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies.
Bioorg. Med. Chem., 26, 2018
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1IKQ
 | | Pseudomonas Aeruginosa Exotoxin A, wild type | | Descriptor: | CHLORIDE ION, EXOTOXIN A, SODIUM ION | | Authors: | McKay, D.B, Wedekind, J.E, Trame, C.B. | | Deposit date: | 2001-05-04 | | Release date: | 2001-12-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Refined Crystallographic Structure of Pseudomonas aeruginosa Exotoxin A
and its Implications for the Molecular Mechanism of Toxicity
J.Mol.Biol., 314, 2001
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5SVN
 | | Structure of IDH2 mutant R172K | | Descriptor: | DI(HYDROXYETHYL)ETHER, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-06 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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5SUN
 | | IDH1 R132H in complex with IDH146 | | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-03 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.477 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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5SVF
 | | IDH1 R132H in complex with IDH125 | | Descriptor: | (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-05 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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5SVO
 | | Structure of IDH2 mutant R140Q | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-06 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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2X7B
 | | Crystal structure of the N-terminal acetylase Ard1 from Sulfolobus solfataricus P2 | | Descriptor: | CHLORIDE ION, COENZYME A, N-ACETYLTRANSFERASE SSO0209 | | Authors: | Oke, M, Carter, L.G, Johnson, K.A, Liu, H, Mcmahon, S.A, Mackay, D, White, M.F, Taylor, G.L, Naismith, J.H. | | Deposit date: | 2010-02-25 | | Release date: | 2010-07-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Scottish Structural Proteomics Facility: Targets, Methods and Outputs.
J.Struct.Funct.Genomics, 11, 2010
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6RZ8
 | | Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2080365 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-but yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid, Cysteinyl leukotriene receptor 2,Soluble cytochrome b562,Cysteinyl leukotriene receptor 2, ... | | Authors: | Gusach, A, Luginina, A, Marin, E, Brouillette, R.L, Besserer-Offroy, E, Longpre, J.M, Ishchenko, A, Popov, P, Fujimoto, T, Maruyama, T, Stauch, B, Ergasheva, M, Romanovskaya, D, Stepko, A, Kovalev, K, Shevtsov, M, Gordeliy, V, Han, G.W, Sarret, P, Katritch, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | | Deposit date: | 2019-06-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Nat Commun, 10, 2019
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6RZ6
 | | Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2570366 (C2221 space group) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3- dihydro-1,4-benzoxazine-2-carboxylic acid, CHOLESTEROL, ... | | Authors: | Gusach, A, Luginina, A, Marin, E, Brouillette, R.L, Besserer-Offroy, E, Longpre, J.M, Ishchenko, A, Popov, P, Fujimoto, T, Maruyama, T, Stauch, B, Ergasheva, M, Romanovskaya, D, Stepko, A, Kovalev, K, Shevtsov, M, Gordeliy, V, Han, G.W, Sarret, P, Katritch, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | | Deposit date: | 2019-06-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Nat Commun, 10, 2019
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6RZ7
 | | Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2570366 (F222 space group) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3- dihydro-1,4-benzoxazine-2-carboxylic acid, CHOLESTEROL, ... | | Authors: | Gusach, A, Luginina, A, Marin, E, Brouillette, R.L, Besserer-Offroy, E, Longpre, J.M, Ishchenko, A, Popov, P, Fujimoto, T, Maruyama, T, Stauch, B, Ergasheva, M, Romanovskaya, D, Stepko, A, Kovalev, K, Shevtsov, M, Gordeliy, V, Han, G.W, Sarret, P, Katritch, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | | Deposit date: | 2019-06-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Nat Commun, 10, 2019
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6RZ9
 | | Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2770372 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dih ydro-1,4-benzoxazine-2-carboxylic acid, CHOLESTEROL, ... | | Authors: | Gusach, A, Luginina, A, Marin, E, Brouillette, R.L, Besserer-Offroy, E, Longpre, J.M, Ishchenko, A, Popov, P, Fujimoto, T, Maruyama, T, Stauch, B, Ergasheva, M, Romanovskaya, D, Stepko, A, Kovalev, K, Shevtsov, M, Gordeliy, V, Han, G.W, Sarret, P, Katritch, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | | Deposit date: | 2019-06-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Nat Commun, 10, 2019
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3CWE
 | | PTP1B in complex with a phosphonic acid inhibitor | | Descriptor: | MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1, [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid | | Authors: | Scapin, G, Han, Y, Kennedy, B.P. | | Deposit date: | 2008-04-21 | | Release date: | 2008-06-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor
Bioorg.Med.Chem.Lett., 18, 2008
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