6J3C
 
 | | Crystal structure of human DHODH in complex with inhibitor 1291 | | Descriptor: | (6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Yu, Y, Chen, Q. | | Deposit date: | 2019-01-04 | | Release date: | 2019-08-21 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | A novel series of human dihydroorotate dehydrogenase inhibitors discovered by in vitro screening: inhibition activity and crystallographic binding mode.
Febs Open Bio, 9, 2019
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2V7L
 | | PrnB 7Cl-L-tryptophan complex | | Descriptor: | 7-CHLOROTRYPTOPHAN, PRNB, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Naismith, J.H. | | Deposit date: | 2007-07-30 | | Release date: | 2007-08-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Second Enzyme in Pyrrolnitrin Biosynthetic Pathway is Related to the Heme-Dependent Dioxygenase Superfamily.
Biochemistry, 46, 2007
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2V7K
 | | PrnB D-tryptophan complex | | Descriptor: | D-TRYPTOPHAN, PRNB, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Naismith, J.H. | | Deposit date: | 2007-07-30 | | Release date: | 2007-08-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Second Enzyme in Pyrrolnitrin Biosynthetic Pathway is Related to the Heme-Dependent Dioxygenase Superfamily
Biochemistry, 46, 2007
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3GBM
 | | Crystal Structure of Fab CR6261 in Complex with a H5N1 influenza virus hemagglutinin. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ekiert, D.C, Elsliger, M.A, Wilson, I.A. | | Deposit date: | 2009-02-20 | | Release date: | 2009-03-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Antibody recognition of a highly conserved influenza virus epitope.
Science, 324, 2009
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6J9D
 | | Babesia microti lactate dehydrogenase R99A (BmLDHR99A) | | Descriptor: | L-lactate dehydrogenase | | Authors: | Yu, L. | | Deposit date: | 2019-01-22 | | Release date: | 2019-10-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.904 Å) | | Cite: | Crystal structures ofBabesia microtilactate dehydrogenase BmLDH reveal a critical role for Arg99 in catalysis.
Faseb J., 33, 2019
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3RNB
 | | Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S/F176W Double Mutant | | Descriptor: | FE (III) ION, HYDROXIDE ION, SULFATE ION, ... | | Authors: | Gucinski, G, Song, W.J, Lippard, S.J, Sazinsky, M.H. | | Deposit date: | 2011-04-22 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Tracking a defined route for O2 migration in a dioxygen-activating diiron enzyme.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3RBG
 | | Crystal structure analysis of Class-I MHC restricted T-cell associated molecule | | Descriptor: | Cytotoxic and regulatory T-cell molecule, PHOSPHATE ION | | Authors: | Rubinstein, R, Ramagopal, U.A, Toro, R, Nathenson, S.G, Fiser, A, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Atoms-to-Animals: The Immune Function Network (IFN) | | Deposit date: | 2011-03-29 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Functional classification of immune regulatory proteins.
Structure, 21, 2013
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3FQF
 | | Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine (UCP115A) | | Descriptor: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase | | Authors: | Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N. | | Deposit date: | 2009-01-07 | | Release date: | 2009-03-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
J.Mol.Biol., 387, 2009
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3RCL
 | | Human Cyclophilin D Complexed with a Fragment | | Descriptor: | 3-(1,3-oxazol-5-yl)aniline, O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | | Deposit date: | 2011-03-31 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Nat Commun, 7, 2016
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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2VTO
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-(4-FLUOROPHENYL)-4-[(PHENYLCARBONYL)AMINO]-1H-PYRAZOLE-3-CARBOXAMIDE | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2VTR
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | | Descriptor: | 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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6UHC
 | | CryoEM structure of human Arp2/3 complex with bound NPFs | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin-related protein 2, Actin-related protein 2/3 complex subunit 1B, ... | | Authors: | Zimmet, A, van Eeuwen, T, Dominguez, R. | | Deposit date: | 2019-09-27 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structure of NPF-bound human Arp2/3 complex and activation mechanism.
Sci Adv, 6, 2020
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2VTQ
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2VTS
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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3RG6
 | | Crystal structure of a chaperone-bound assembly intermediate of form I Rubisco | | Descriptor: | RbcX protein, Ribulose bisphosphate carboxylase large chain | | Authors: | Bracher, A, Starling-Windhof, A, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2011-04-07 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of a chaperone-bound assembly intermediate of form I Rubisco.
Nat.Struct.Mol.Biol., 18, 2011
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6JJ3
 | | BRD4 in complex with 138A | | Descriptor: | 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | | Deposit date: | 2019-02-25 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.718 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis.
J.Med.Chem., 62, 2019
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6UJ0
 | | Unbound BACE2 mutant structure | | Descriptor: | Beta-secretase 2, unidentified polypeptide | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-10-01 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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6TZA
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2W3F
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2VTI
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2W1D
 | | Structure determination of Aurora Kinase in complex with inhibitor | | Descriptor: | 2-(1H-pyrazol-3-yl)-1H-benzimidazole, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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6U0T
 | | Protofilament Ribbon Flagellar Proteins Rib43a-S | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ichikawa, M, Khalifa, A.A.Z, Vargas, J, Basu, K, Bui, K.H. | | Deposit date: | 2019-08-14 | | Release date: | 2019-09-25 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.16 Å) | | Cite: | Tubulin lattice in cilia is in a stressed form regulated by microtubule inner proteins.
Proc.Natl.Acad.Sci.USA, 116, 2019
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3RKD
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6JSE
 | | Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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