4GR9
 
 | | Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide, ... | | Authors: | Volkova, M.S, Jensen, K.C, Lozinskaya, N.A, Sosonyuk, S.E, Proskurnina, M.V, Mesecar, A.D, Zefirov, N.S. | | Deposit date: | 2012-08-24 | | Release date: | 2013-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.291 Å) | | Cite: | Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation.
Bioorg.Med.Chem.Lett., 22, 2012
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7AE1
 | | Cryo-EM structure of human RNA Polymerase III elongation complex 1 | | Descriptor: | DNA-directed RNA polymerase III subunit RPC1, DNA-directed RNA polymerase III subunit RPC10, DNA-directed RNA polymerase III subunit RPC2, ... | | Authors: | Girbig, M, Misiaszek, A.D, Vorlaender, M.K, Mueller, C.W. | | Deposit date: | 2020-09-17 | | Release date: | 2021-02-03 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Cryo-EM structures of human RNA polymerase III in its unbound and transcribing states.
Nat.Struct.Mol.Biol., 28, 2021
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4HF8
 | | Crystal structure of L-methionine gamma-lyase from Citrobacter freundii with glycine | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCINE, Methionine gamma-lyase, ... | | Authors: | Revtovich, S.V, Morozova, E.A, Anufrieva, N.V, Nikulin, A.D, Demidkina, T.V. | | Deposit date: | 2012-10-05 | | Release date: | 2013-11-06 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of the external aldimine of Citrobacter freundii methionine gamma-lyase with glycine provides insight in mechanisms of two stages of physiological reaction and isotope exchange of alpha- and beta-protons of competitive inhibitors.
Biochimie, 101, 2014
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4JO8
 | | Crystal structure of the activating Ly49H receptor in complex with m157 (G1F strain) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Killer cell lectin-like receptor 8, M157 | | Authors: | Berry, R, Ng, N, Saunders, P.M, Vivian, J.P, Lin, J, Deuss, F.A, Corbett, A.J, Forbes, C.A, Widjaja, J.M, Sullivan, L.C, McAlister, A.D, Perugini, M.A, Call, M.J, Scalzo, A.A, Degli-Esposti, M.A, Coudert, J.D, Beddoe, T, Brooks, A.G, Rossjohn, J. | | Deposit date: | 2013-03-18 | | Release date: | 2013-05-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Targeting of a natural killer cell receptor family by a viral immunoevasin
Nat.Immunol., 14, 2013
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4JX4
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4GQI
 | | Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide, ... | | Authors: | Volkova, M.S, Jensen, K.C, Lozinskaya, N.A, Sosonyuk, S.E, Proskurnina, M.V, Mesecar, A.D, Zefirov, N.S. | | Deposit date: | 2012-08-23 | | Release date: | 2013-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.948 Å) | | Cite: | Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation.
Bioorg.Med.Chem.Lett., 22, 2012
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4HQU
 | | Crystal structure of human PDGF-BB in complex with a modified nucleotide aptamer (SOMAmer SL5) | | Descriptor: | MAGNESIUM ION, Platelet-derived growth factor subunit B, SODIUM ION, ... | | Authors: | Davies, D.R, Edwards, T.E, Janjic, N, Gelinas, A.D, Zhang, C, Jarvis, T.C. | | Deposit date: | 2012-10-26 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Unique motifs and hydrophobic interactions shape the binding of modified DNA ligands to protein targets.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4L1P
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4L1U
 | | Crystal Structure of Human Rtf1 Plus3 Domain in Complex with Spt5 CTR Phosphopeptide | | Descriptor: | GLYCEROL, RNA polymerase-associated protein RTF1 homolog, SULFATE ION, ... | | Authors: | Wier, A.D, Heroux, A, VanDemark, A.P. | | Deposit date: | 2013-06-03 | | Release date: | 2013-10-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.424 Å) | | Cite: | Structural basis for Spt5-mediated recruitment of the Paf1 complex to chromatin.
Proc.Natl.Acad.Sci.USA, 110, 2013
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2C6E
 | | Aurora A kinase activated mutant (T287D) in complex with a 5- aminopyrimidinyl quinazoline inhibitor | | Descriptor: | N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Pauptit, R.A, Pannifer, A.D, Breed, J, McMiken, H.H.J, Rowsell, S, Anderson, M. | | Deposit date: | 2005-11-09 | | Release date: | 2006-01-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Sar and Inhibitor Complex Structure Determination of a Novel Class of Potent and Specific Aurora Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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2BU5
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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2V7A
 | | Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358 | | Descriptor: | MAGNESIUM ION, N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 | | Authors: | Modugno, M, Casale, E, Soncini, C, Rosettani, P, Colombo, R, Lupi, R, Rusconi, L, Fancelli, D, Carpinelli, P, Cameron, A.D, Isacchi, A, Moll, J. | | Deposit date: | 2007-07-27 | | Release date: | 2007-09-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the T315I Abl Mutant in Complex with the Aurora Kinases Inhibitor Pha-739358.
Cancer Res., 67, 2007
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2VH0
 | | Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs | | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, ... | | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Convery, M.A, Diallo, H, Hortense, E, Irving, W.R, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Zhou, P. | | Deposit date: | 2007-11-16 | | Release date: | 2008-11-25 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and property based design of factor Xa inhibitors: biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs.
Bioorg. Med. Chem. Lett., 18, 2008
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2C6D
 | | Aurora A kinase activated mutant (T287D) in complex with ADPNP | | Descriptor: | GLYCEROL, PHOSPHATE ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Pauptit, R.A, Pannifer, A.D, Breed, J, McMiken, H.H.J, Rowsell, S, Anderson, M. | | Deposit date: | 2005-11-09 | | Release date: | 2006-01-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sar and Inhibitor Complex Structure Determination of a Novel Class of Potent and Specific Aurora Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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2BU7
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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2BTZ
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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2CJF
 | | TYPE II DEHYDROQUINASE INHIBITOR COMPLEX | | Descriptor: | (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, ... | | Authors: | Payne, R.J, Riboldi-Tunnicliffe, A, Abell, A.D, Lapthorn, A.J, Abell, C. | | Deposit date: | 2006-03-31 | | Release date: | 2007-04-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, synthesis, and structural studies on potent biaryl inhibitors of type II dehydroquinases.
Chemmedchem, 2, 2007
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2VS7
 | | The crystal structure of I-DmoI in complex with DNA and Ca | | Descriptor: | 5'-D(*CP*GP*CP*GP*CP*CP*GP*GP*AP*AP *CP*TP*TP*AP*CP*CP*CP*GP*GP*CP*AP*AP*GP*GP*C)-3', 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP *GP*TP*AP*AP*GP*TP*TP*CP*CP*GP*GP*CP*GP*CP*G)-3', ACETATE ION, ... | | Authors: | Marcaida, M.J, Prieto, J, Redondo, P, Nadra, A.D, Alibes, A, Serrano, L, Grizot, S, Duchateau, P, Paques, F, Blanco, F.J, Montoya, G. | | Deposit date: | 2008-04-21 | | Release date: | 2008-11-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of I-Dmoi in Complex with its Target DNA Provides New Insights Into Meganuclease Engineering.
Proc.Natl.Acad.Sci.USA, 105, 2008
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2WEG
 | | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | | Descriptor: | 2-fluorobenzenesulfonamide, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | | Deposit date: | 2009-03-31 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors.
Chemmedchem, 4, 2009
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2WIH
 | | STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ... | | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-05-13 | | Release date: | 2009-07-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
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2WZM
 | | Crystal structure of a mycobacterium aldo-keto reductase in its apo and liganded form | | Descriptor: | ALDO-KETO REDUCTASE, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | | Authors: | Scoble, J, McAlister, A.D, Fulton, Z, Troy, S, Byres, E, Vivian, J.P, Brammananth, R, Wilce, M.C.J, Le Nours, J, Zaker-Tabrizi, L, Coppel, R.L, Crellin, P.K, Rossjohn, J, Beddoe, T. | | Deposit date: | 2009-11-30 | | Release date: | 2010-02-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure and Comparative Functional Analyses of a Mycobacterium Aldo-Keto Reductase.
J.Mol.Biol., 398, 2010
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2C7W
 | | Crystal Structure of human vascular endothelial growth factor-B: Identification of amino acids important for angiogeninc activity | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, VASCULAR ENDOTHELIAL GROWTH FACTOR B PRECURSOR | | Authors: | Iyer, S, Scotney, P.D, Nash, A.D, Acharya, K.R. | | Deposit date: | 2005-11-29 | | Release date: | 2007-01-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal Structure of Human Vascular Endothelial Growth Factor-B: Identification of Amino Acids Important for Receptor Binding
J.Mol.Biol., 359, 2006
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2VWE
 | | Crystal Structure of Vascular Endothelial Growth Factor-B in Complex with a Neutralizing Antibody Fab Fragment | | Descriptor: | ANTI-VEGF-B MONOCLONAL ANTIBODY, VASCULAR ENDOTHELIAL GROWTH FACTOR B | | Authors: | Leonard, P, Scotney, P.D, Jabeen, T, Iyer, S, Fabri, L.J, Nash, A.D, Acharya, K.R. | | Deposit date: | 2008-06-23 | | Release date: | 2008-11-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Crystal Structure of Vascular Endothelial Growth Factor-B in Complex with a Neutralising Antibody Fab Fragment.
J.Mol.Biol., 384, 2008
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2X79
 | | Inward facing conformation of Mhp1 | | Descriptor: | HYDANTOIN TRANSPORT PROTEIN | | Authors: | Shimamura, T, Weyand, S, Beckstein, O, Rutherford, N.G, Hadden, J.M, Sharples, D, Sansom, M.S.P, Iwata, S, Henderson, P.J.F, Cameron, A.D. | | Deposit date: | 2010-02-25 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Molecular Basis of Alternating Access Membrane Transport by the Sodium-Hydantoin Transporter Mhp1.
Science, 328, 2010
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2WYG
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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