2VTJ
 
 | | 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: | 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | 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 (2.2 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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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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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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1XYM
 | | THE ROLE OF THE DIVALENT METAL ION IN SUGAR BINDING, RING OPENING, AND ISOMERIZATION BY D-XYLOSE ISOMERASE: REPLACEMENT OF A CATALYTIC METAL BY AN AMINO-ACID | | Descriptor: | D-glucose, HYDROXIDE ION, MAGNESIUM ION, ... | | Authors: | Allen, K.N, Lavie, A, Petsko, G.A, Ringe, D. | | Deposit date: | 1993-12-07 | | Release date: | 1994-05-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Role of the divalent metal ion in sugar binding, ring opening, and isomerization by D-xylose isomerase: replacement of a catalytic metal by an amino acid.
Biochemistry, 33, 1994
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6T19
 | | Structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals soaked with DTT at pH 7 | | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
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1FCZ
 | | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID BMS181156 | | Descriptor: | 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | | Authors: | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-07-19 | | Release date: | 2000-09-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
J.Mol.Biol., 302, 2000
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1FDV
 | | HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221L COMPLEXED WITH NAD+ | | Descriptor: | 17-BETA-HYDROXYSTEROID DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION | | Authors: | Mazza, C, Breton, R, Housset, D, Fontecilla-Camps, J.-C. | | Deposit date: | 1998-01-15 | | Release date: | 1998-05-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase.
J.Biol.Chem., 273, 1998
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3N52
 | | crystal Structure analysis of MIP2 | | Descriptor: | C-X-C motif chemokine 2 | | Authors: | Rajasekaran, D. | | Deposit date: | 2010-05-24 | | Release date: | 2011-06-08 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Model of GAG/MIP-2/CXCR2 Interfaces and Its Functional Effects.
Biochemistry, 51, 2012
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3I6Z
 | | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-saccharinohexyl-galanthamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide, ... | | Authors: | Lamba, D, Bartolucci, C. | | Deposit date: | 2009-07-07 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
J.Med.Chem., 53, 2010
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9AT8
 | | Fab 77-stabilized MeV F ectodomain fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fusion glycoprotein F0, mAB 77 heavy chain, ... | | Authors: | Zyla, D, Saphire, E.O. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A neutralizing antibody prevents postfusion transition of measles virus fusion protein.
Science, 384, 2024
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2VTN
 | | 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: | 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide, 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 (2.2 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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7ZEG
 | | Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7GMP | | Descriptor: | 1,2-ETHANEDIOL, 7-methylguanosine phosphate-specific 5'-nucleotidase, MAGNESIUM ION, ... | | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism.
Pharmaceuticals, 15, 2022
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7ZEE
 | | Human cytosolic 5' nucleotidase IIIB | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-methylguanosine phosphate-specific 5'-nucleotidase, ... | | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism.
Pharmaceuticals, 15, 2022
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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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3IPU
 | | X-ray structure of benzisoxazole urea synthetic agonist bound to the LXR-alpha | | Descriptor: | 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | | Authors: | Fradera, X, Vu, D, Nimz, O, Skene, R, Hosfield, D, Wijnands, R, Cooke, A.J, Haunso, A, King, A, Bennet, D.J, McGuire, R, Uitdehaag, J.C.M. | | Deposit date: | 2009-08-18 | | Release date: | 2010-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
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2VTA
 | | 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: | 1H-indazole, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | 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: | 2008-05-13 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-08 | | 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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1Y92
 | | Crystal structure of the P19A/N67D Variant Of Bovine seminal Ribonuclease | | Descriptor: | Seminal ribonuclease | | Authors: | Picone, D, Di Fiore, A, Ercole, C, Franzese, M, Sica, F, Tomaselli, S, Mazzarella, L. | | Deposit date: | 2004-12-14 | | Release date: | 2004-12-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Role of the Hinge Loop in Domain Swapping: THE SPECIAL CASE OF BOVINE SEMINAL RIBONUCLEASE.
J.Biol.Chem., 280, 2005
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7ZEH
 | | Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7Guanine | | Descriptor: | 1,2-ETHANEDIOL, 7-methylguanosine phosphate-specific 5'-nucleotidase, D-ribulose, ... | | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | | Deposit date: | 2022-03-31 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism.
Pharmaceuticals, 15, 2022
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3MG1
 | | Crystal structure of the orange carotenoid protein from cyanobacteria Synechocystis sp. PCC 6803 | | Descriptor: | GLYCEROL, Orange carotenoid protein, beta,beta-caroten-4-one | | Authors: | Wilson, A, Kinney, J, Zwart, P.H, Punginelli, C, D'Haen, S, Perreau, F, Klein, M.G, Kirilovsky, D, Kerfeld, C.A. | | Deposit date: | 2010-04-05 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Structural determinants underlying photoprotection in the photoactive orange carotenoid protein of cyanobacteria.
J.Biol.Chem., 285, 2010
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2QZV
 | | Draft Crystal Structure of the Vault Shell at 9 Angstroms Resolution | | Descriptor: | Major vault protein | | Authors: | Anderson, D.H, Kickhoefer, V.A, Sievers, S.A, Rome, L.H, Eisenberg, D. | | Deposit date: | 2007-08-17 | | Release date: | 2007-12-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (9 Å) | | Cite: | Draft crystal structure of the vault shell at 9-A resolution.
Plos Biol., 5, 2007
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1ZK2
 | | Orthorhombic crystal structure of the apo-form of R-specific alcohol dehydrogenase (mutant G37D) from Lactobacillus brevis | | Descriptor: | MAGNESIUM ION, R-specific alcohol dehydrogenase | | Authors: | Schlieben, N.H, Niefind, K, Muller, J, Riebel, B, Hummel, W, Schomburg, D. | | Deposit date: | 2005-05-02 | | Release date: | 2005-06-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Atomic resolution structures of R-specific alcohol dehydrogenase from Lactobacillus brevis provide the structural bases of its substrate and cosubstrate specificity
J.Mol.Biol., 349, 2005
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3M5C
 | | Crystal structure of N-acetyl-L-ornithine transcarbamylase K302E mutant complexed with PALAO | | Descriptor: | N-acetylornithine carbamoyltransferase, N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine, SULFATE ION | | Authors: | Li, Y, Yu, X, Allewell, N.M, Tuchman, M, Shi, D. | | Deposit date: | 2010-03-12 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Reversible post-translational carboxylation modulates the enzymatic activity of N-acetyl-L-ornithine transcarbamylase.
Biochemistry, 49, 2010
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3M67
 | | Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide | | Descriptor: | 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Grazulis, S, Manakova, E, Golovenko, D. | | Deposit date: | 2010-03-15 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Indapamide-like benzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, and XIII
Bioorg.Med.Chem., 18, 2010
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3TN9
 | | X-ray structure of the HRV2 empty capsid (B-particle) | | Descriptor: | Protein VP1, Protein VP2, Protein VP3 | | Authors: | Garriga, D, Pickl-Herk, A, Luque, D, Wruss, J, Caston, J.R, Blaas, D, Verdaguer, N. | | Deposit date: | 2011-09-01 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Insights into minor group rhinovirus uncoating: the X-ray structure of the HRV2 empty capsid.
Plos Pathog., 8, 2012
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6VQN
 | | Co-crystal structure of human PD-L1 complexed with Compound A | | Descriptor: | N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide), Programmed cell death 1 ligand 1 | | Authors: | White, A, Lakshminarasimhan, D, Leo, C, Suto, R.K. | | Deposit date: | 2020-02-05 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Checkpoint inhibition through small molecule-induced internalization of programmed death-ligand 1.
Nat Commun, 12, 2021
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