6C2R
 
 | | Aurora A ligand complex | | Descriptor: | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid, Aurora kinase A, SULFATE ION | | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
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3H66
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms | | Descriptor: | Serine/threonine-protein phosphatase 5, ZINC ION | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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1HPG
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5DXE
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P4 and Estradiol | | Descriptor: | ESTRADIOL, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Fanning, S.W, Speltz, T.E, Mayne, C.G, Tajkhorshid, E, Greene, G.L, Moore, T.W. | | Deposit date: | 2015-09-23 | | Release date: | 2016-08-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Stapled Peptides with gamma-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction.
Angew.Chem.Int.Ed.Engl., 55, 2016
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6C7Z
 | | Crystal structure of the Q108K:K40L:T51V:R58F mutant of human Cellular Retinol Binding Protein II in complex with synthetic Ligand Julolidine | | Descriptor: | (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal, ACETATE ION, Retinol-binding protein 2 | | Authors: | Nosrati, M, Geiger, J.H. | | Deposit date: | 2018-01-23 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | A Genetically Encoded Ratiometric pH Probe: Wavelength Regulation-Inspired Design of pH Indicators.
Chembiochem, 19, 2018
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6K04
 | | Crystal structure of BRD2(BD2)with ligand BY27 bound | | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, Bromodomain-containing protein 2 | | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | | Deposit date: | 2019-05-05 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.251 Å) | | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.
Eur.J.Med.Chem., 182, 2019
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1YWC
 | | Structure of the ferrous CO complex of NP4 from Rhodnius Prolixus at pH 7.0 | | Descriptor: | CARBON MONOXIDE, PROTOPORPHYRIN IX CONTAINING FE, nitrophorin 4 | | Authors: | Maes, E.M, Weichsel, A, Roberts, S.A, Montfort, W.R. | | Deposit date: | 2005-02-17 | | Release date: | 2005-10-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Ultrahigh Resolution Structures of Nitrophorin 4: Heme Distortion in Ferrous CO and NO Complexes
Biochemistry, 44, 2005
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3ZWC
 | | CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE 1 (RPMFE1) COMPLEXED WITH 3S-HYDROXY-DECANOYL-COA | | Descriptor: | (S)-3-HYDROXYDECANOYL-COA, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Kasaragod, P, Schmitz, W, Hiltunen, J.K, Wierenga, R.K. | | Deposit date: | 2011-07-28 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Isomerase and Hydratase Reaction Mechanism of the Crotonase Active Site of the Multifunctional Enzyme (Type-1), as Deduced from Structures of Complexes with 3S-Hydroxy- Acyl-Coa.
FEBS J., 280, 2013
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3ZW8
 | | Crystal Structure Of Rat Peroxisomal Multifunctional Enzyme Type 1 (rpMFE1) In Apo Form | | Descriptor: | GLYCEROL, PEROXISOMAL BIFUNCTIONAL ENZYME, SULFATE ION | | Authors: | Kasaragod, P, Schmitz, W, Hiltunen, J.K, Wierenga, R.K. | | Deposit date: | 2011-07-28 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Isomerase and Hydratase Reaction Mechanism of the Crotonase Active Site of the Multifunctional Enzyme (Type-1), as Deduced from Structures of Complexes with 3S-Hydroxy- Acyl-Coa.
FEBS J., 280, 2013
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6L8R
 | | membrane-bound PD-L1-CD | | Descriptor: | Programmed cell death 1 ligand 1 | | Authors: | Maorong, W, Cao, Y, Bin, W, Bo, O. | | Deposit date: | 2019-11-07 | | Release date: | 2020-11-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | PD-L1 degradation is regulated by electrostatic membrane association of its cytoplasmic domain.
Nat Commun, 12, 2021
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1B39
 | | HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED ON THR 160 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PROTEIN (CELL DIVISION PROTEIN KINASE 2) | | Authors: | Brown, N.R, Noble, M.E.M, Lawrie, A.M, Morris, M.C, Tunnah, P, Divita, G, Johnson, L.N, Endicott, J.A. | | Deposit date: | 1998-12-17 | | Release date: | 1998-12-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Effects of phosphorylation of threonine 160 on cyclin-dependent kinase 2 structure and activity.
J.Biol.Chem., 274, 1999
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6LOG
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3IGC
 | | Smallpox virus topoisomerase-DNA transition state | | Descriptor: | 5'-D(*AP*TP*TP*CP*C)-3', 5'-D(*CP*GP*GP*AP*AP*TP*AP*AP*GP*GP*GP*CP*GP*AP*CP*A)-3', 5'-D(*GP*TP*GP*TP*CP*GP*CP*CP*CP*TP*T)-3', ... | | Authors: | Perry, K, Hwang, Y, Bushman, F.D, Van Duyne, G.D. | | Deposit date: | 2009-07-27 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Insights from the Structure of a Smallpox Virus Topoisomerase-DNA Transition State Mimic.
Structure, 18, 2010
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1JQY
 | | HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010 | | Descriptor: | (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE, HEAT-LABILE ENTEROTOXIN B CHAIN | | Authors: | Merritt, E.A, Hol, W.G.J. | | Deposit date: | 2001-08-09 | | Release date: | 2002-05-08 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Chem.Biol., 9, 2002
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6NSP
 | | TRK-A IN COMPLEX WITH LIGAND 9 | | Descriptor: | High affinity nerve growth factor receptor, N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide | | Authors: | Subramanian, G, Brown, D.G. | | Deposit date: | 2019-01-25 | | Release date: | 2019-05-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Deciphering the Allosteric Binding Mechanism of the Human Tropomyosin Receptor Kinase A ( hTrkA) Inhibitors.
Acs Chem.Biol., 14, 2019
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6NPO
 | | Crystal structure of oligopeptide ABC transporter from Bacillus anthracis str. Ames (substrate-binding domain) | | Descriptor: | Oligopeptide ABC transporter, oligopeptide-binding protein, Unknown peptide ligand, ... | | Authors: | Michalska, K, Maltseva, N, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-01-18 | | Release date: | 2019-02-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of oligopeptide ABC transporter from
Bacillus anthracis str. Ames (substrate-binding domain)
To Be Published
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5E7V
 | | Potent Vitamin D Receptor Agonist | | Descriptor: | 1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Otero, R, Seoane, S, Sigueiro, R, Belorusova, A.Y, Maestro, M.A, Perez-Fernandez, R, Rochel, N, Mourino, A. | | Deposit date: | 2015-10-13 | | Release date: | 2015-11-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Carborane-based design of a potent vitamin D receptor agonist.
Chem Sci, 7, 2016
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5DX3
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P3 and Estradiol | | Descriptor: | CHLORIDE ION, ESTRADIOL, Estrogen receptor, ... | | Authors: | Speltz, T.E, Fanning, S.W, Mayne, C.G, Tajkhorshid, E, Greene, G.L, Moore, T.W. | | Deposit date: | 2015-09-23 | | Release date: | 2016-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.0903 Å) | | Cite: | Stapled Peptides with gamma-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction.
Angew.Chem.Int.Ed.Engl., 55, 2016
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2PFY
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2AIB
 | | beta-cinnamomin in complex with ergosterol | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-elicitin cinnamomin, ERGOSTEROL, ... | | Authors: | Rodrigues, M.L, Archer, M, Martel, P, Miranda, S, Thomaz, M, Enguita, F.J, Baptista, R.P, Melo, E.P, Sousa, N, Cravador, A, Carrondo, M.A. | | Deposit date: | 2005-07-29 | | Release date: | 2006-01-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal structures of the free and sterol-bound forms of beta-cinnamomin
Biochim.Biophys.Acta, 1764, 2006
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4HUT
 | | Structure of ATP:co(I)rrinoid adenosyltransferase (CobA) from Salmonella enterica in complex with four and five-coordinate cob(II)alamin and ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, COBALAMIN, ... | | Authors: | Moore, T.C, Newmister, S.A, Rayment, I, Escalante-Semerena, J.C. | | Deposit date: | 2012-11-04 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Insights into the Mechanism of Four-Coordinate Cob(II)alamin Formation in the Active Site of the Salmonella enterica ATP:Co(I)rrinoid Adenosyltransferase Enzyme: Critical Role of Residues Phe91 and Trp93.
Biochemistry, 51, 2012
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1G5R
 | | THE THREE-DIMENSIONAL STRUCTURE OF ATP:CORRINOID ADENOSYLTRANSFERASE FROM SALMONELLA TYPHIMURIUM. APO FORM | | Descriptor: | CHLORIDE ION, COB(I)ALAMIN ADENOSYLTRANSFERASE | | Authors: | Rayment, I, Escalante-Semerena, J.C, Bauer, C.B. | | Deposit date: | 2000-11-02 | | Release date: | 2000-11-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Three-dimensional structure of ATP:corrinoid adenosyltransferase from Salmonella typhimurium in its free state, complexed with MgATP, or complexed with hydroxycobalamin and MgATP.
Biochemistry, 40, 2001
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2D4G
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6DI1
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND | | Descriptor: | 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide, Tyrosine-protein kinase BTK | | Authors: | Jiang, X. | | Deposit date: | 2018-05-22 | | Release date: | 2018-10-17 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
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2KSB
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