6IZQ
 
 | | PRMT4 bound with a bicyclic compound | | Descriptor: | (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol, Histone-arginine methyltransferase CARM1 | | Authors: | Xiong, B, Cao, D.Y, Guo, Z.H, Li, Y.L, Li, J, Huang, X, Shen, J.K. | | Deposit date: | 2018-12-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Design and Synthesis of Potent, Selective Inhibitors of Protein Arginine Methyltransferase 4 against Acute Myeloid Leukemia.
J.Med.Chem., 62, 2019
|
|
4WVH
 | | Crystal structure of the Type-I signal peptidase from Staphylococcus aureus (SpsB) in complex with a substrate peptide (pep1). | | Descriptor: | Maltose-binding periplasmic protein,Signal peptidase IB, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, substrate peptide (pep1) | | Authors: | Young, P.G, Ting, Y.T, Baker, E.N. | | Deposit date: | 2014-11-05 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Peptide binding to a bacterial signal peptidase visualized by peptide tethering and carrier-driven crystallization.
IUCrJ, 3, 2016
|
|
6M0B
 | |
6US2
 | | MTH1 in complex with compound 5 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide | | Authors: | Newby, Z.E.R, Lansdon, E.B. | | Deposit date: | 2019-10-24 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.80012655 Å) | | Cite: | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Acs Med.Chem.Lett., 11, 2020
|
|
6USZ
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
|
|
3R6R
 | | Structure of the complex of an intramolecular human telomeric DNA with Berberine formed in K+ solution | | Descriptor: | BERBERINE, DNA (22-mer), POTASSIUM ION | | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | | Deposit date: | 2011-03-22 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of human telomeric DNA complexed with berberine: an interesting case of stacked ligand to G-tetrad ratio higher than 1:1.
Nucleic Acids Res., 41, 2013
|
|
6GZJ
 | |
4HX6
 | | Streptomyces globisporus C-1027 NADH:FAD oxidoreductase SgcE6 | | Descriptor: | ACETATE ION, Oxidoreductase, SULFATE ION | | Authors: | Tan, K, Bigelow, L, Clancy, S, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2012-11-09 | | Release date: | 2012-11-28 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal Structures of SgcE6 and SgcC, the Two-Component Monooxygenase That Catalyzes Hydroxylation of a Carrier Protein-Tethered Substrate during the Biosynthesis of the Enediyne Antitumor Antibiotic C-1027 in Streptomyces globisporus.
Biochemistry, 55, 2016
|
|
3CUE
 | | Crystal structure of a TRAPP subassembly activating the Rab Ypt1p | | Descriptor: | GTP-binding protein YPT1, PALMITIC ACID, Transport protein particle 18 kDa subunit, ... | | Authors: | Cai, Y, Reinisch, K.M. | | Deposit date: | 2008-04-16 | | Release date: | 2008-07-08 | | Last modified: | 2012-03-21 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | The structural basis for activation of the Rab Ypt1p by the TRAPP membrane-tethering complexes.
Cell(Cambridge,Mass.), 133, 2008
|
|
6XJD
 | | Two mouse cGAS catalytic domain binding to human assembled nucleosome | | Descriptor: | Cyclic GMP-AMP synthase, DNA (145-MER), Histone H2A type 1, ... | | Authors: | Xu, P, Li, P, Zhao, B. | | Deposit date: | 2020-06-23 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (6.8 Å) | | Cite: | The molecular basis of tight nuclear tethering and inactivation of cGAS.
Nature, 587, 2020
|
|
4LI8
 | | TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide | | Descriptor: | 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, SULFATE ION, Tankyrase-1, ... | | Authors: | Kirby, C.A, Stams, T. | | Deposit date: | 2013-07-02 | | Release date: | 2013-08-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.521 Å) | | Cite: | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
|
|
6USU
 | | Crystal structure of GluN1/GluN2A ligand-binding domain in complex with L689,560 and glutamate | | Descriptor: | (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid, GLUTAMIC ACID, Glutamate receptor ionotropic, ... | | Authors: | Romero-Hernandez, A, Tajima, N, Chou, T, Furukawa, H. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | Structural Basis of Functional Transitions in Mammalian NMDA Receptors.
Cell, 182, 2020
|
|
6GZL
 | |
5FWN
 | | Imine Reductase from Amycolatopsis orientalis. Closed form in in complex with (R)- Methyltetrahydroisoquinoline | | Descriptor: | (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline, IMINE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Man, H, Aleku, G, Turner, N.J, Grogan, G. | | Deposit date: | 2016-02-18 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Stereoselectivity and Structural Characterization of an Imine Reductase (Ired) from Amycolatopsis Orientalis
Acs Catalysis, 6, 2016
|
|
1BZS
 | | CRYSTAL STRUCTURE OF MMP8 COMPLEXED WITH HMR2909 | | Descriptor: | 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Schreuder, H, Brachvogel, V, Loenze, P. | | Deposit date: | 1998-11-04 | | Release date: | 2000-05-31 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Quantitative structure-activity relationship of human neutrophil collagenase (MMP-8) inhibitors using comparative molecular field analysis and X-ray structure analysis.
J.Med.Chem., 42, 1999
|
|
5J50
 | | Structure of tetrameric jacalin complexed with Gal beta-(1,3) GalNAc-alpha-OPNP | | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | | Authors: | Abhinav, K.V, Sharma, K, Surolia, A, Vijayan, M. | | Deposit date: | 2016-04-01 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of tetrameric jacalin complexed with Gal beta-(1,3) GalNAc-alpha-OPNP
To Be Published
|
|
6B8Z
 | | Multiconformer model of WT PTP1B with BB3 at 273 K | | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
|
|
8HAD
 | |
6USX
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
|
|
8HAC
 | |
4XHI
 | | Crystal structure of native Thosea asigna virus RNA-dependent RNA polymerase (RdRP) at 2.15 Angstrom resolution | | Descriptor: | GLYCEROL, RNA-dependent RNA polymerase, SULFATE ION | | Authors: | Ferrero, D.S, Buxaderas, M, Rodriguez, J.F, Verdaguer, N. | | Deposit date: | 2015-01-05 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The Structure of the RNA-Dependent RNA Polymerase of a Permutotetravirus Suggests a Link between Primer-Dependent and Primer-Independent Polymerases.
Plos Pathog., 11, 2015
|
|
3W55
 | | The structure of ERK2 in complex with FR148083 | | Descriptor: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Mitogen-activated protein kinase 1 | | Authors: | Ohori, M, Kinoshita, T. | | Deposit date: | 2013-01-21 | | Release date: | 2013-02-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Role of a cysteine residue in the active site of ERK and the MAPKK family
Biochem.Biophys.Res.Commun., 353, 2007
|
|
6UT0
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-29 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
|
|
6B90
 | | Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
|
|
4I0T
 | | Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide | | Descriptor: | N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Kuglstatter, A, Slade, M. | | Deposit date: | 2012-11-19 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
|
|
