7UGC
 
 | | Structure of the N-terminal domain of ViaA | | Descriptor: | Protein ViaA | | Authors: | Lemak, A, Reichheld, S, Bhandari, V, Houliston, S, Arrowsmith, C.H, Sharpe, S, Houry, W.A. | | Deposit date: | 2022-03-24 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of the N-terminal domain of ViaA
To Be Published
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4AOF
 | | Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma | | Descriptor: | N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Bergamini, G, Bell, K, Shimamura, S, Werner, T, Cansfield, A, Muller, K, Perrin, J, Rau, C, Ellard, K, Hopf, C, Doce, C, Leggate, D, Mangano, R, Mathieson, T, OMahony, A, Plavec, I, Rharbaoui, F, Reinhard, F, Savitski, M.M, Ramsden, N, Hirsch, E, Drewes, G, Rausch, O, Bantscheff, M, Neubauer, G. | | Deposit date: | 2012-03-26 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A Selective Inhibitor Reveals Pi3Kgamma Dependence of T(H)17 Cell Differentiation.
Nat.Chem.Biol., 8, 2012
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3H3C
 | | Crystal structure of PYK2 in complex with Sulfoximine-substituted trifluoromethylpyrimidine analog | | Descriptor: | 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide, Protein tyrosine kinase 2 beta, SULFATE ION | | Authors: | Han, S, Mistry, A. | | Deposit date: | 2009-04-16 | | Release date: | 2009-05-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity.
Bioorg.Med.Chem.Lett., 19, 2009
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4CFM
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | Descriptor: | 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | | Deposit date: | 2013-11-18 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
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6RFL
 | | Structure of the complete Vaccinia DNA-dependent RNA polymerase complex | | Descriptor: | DNA-dependent RNA polymerase subunit rpo132, DNA-dependent RNA polymerase subunit rpo147, DNA-dependent RNA polymerase subunit rpo18, ... | | Authors: | Grimm, C, Hillen, S.H, Bedenk, K, Bartuli, J, Neyer, S, Zhang, Q, Huettenhofer, A, Erlacher, M, Dienemann, C, Schlosser, A, Urlaub, H, Boettcher, B, Szalay, A.A, Cramer, P, Fischer, U. | | Deposit date: | 2019-04-15 | | Release date: | 2019-12-11 | | Last modified: | 2019-12-25 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structural Basis of Poxvirus Transcription: Vaccinia RNA Polymerase Complexes.
Cell, 179, 2019
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7APM
 | | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-10-18 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
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2BB3
 | | Crystal Structure of Cobalamin Biosynthesis Precorrin-6Y Methylase (cbiE) from Archaeoglobus fulgidus | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, cobalamin biosynthesis precorrin-6Y methylase (cbiE) | | Authors: | Kim, Y, Joachimiak, A, Xu, X, Savchenko, A, Edwards, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-10-17 | | Release date: | 2005-11-29 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal Structure of Cobalamin Biosynthesis Precorrin-6Y Methylase (cbiE) from Archaeoglobus fulgidus
To be Published
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6KCS
 | | Crystal structure of HIRAN domain of HLTF in complex with duplex DNA | | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*TP*AP*CP*GP*TP*AP*CP*AP*GP*T)-3'), Helicase-like transcription factor | | Authors: | Hishiki, A, Hashimoto, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of HIRAN domain of human HLTF bound to duplex DNA provides structural basis for DNA unwinding to initiate replication fork regression.
J.Biochem., 167, 2020
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6R2G
 | | Crystal structure of a single-chain protein mimetic of the gp41 NHR trimer in complex with the synthetic CHR peptide C34 | | Descriptor: | Envelope glycoprotein gp160, PHOSPHATE ION, Single-chain protein mimetics of the N-terminal heptad-repeat region of gp41 | | Authors: | Camara-Artigas, A, Conejero-Lara, F, Jurado, S, Cano-Munoz, M, Morel, B. | | Deposit date: | 2019-03-17 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Thermodynamic Analysis of HIV-1 Fusion Inhibition Using Small gp41 Mimetic Proteins.
J.Mol.Biol., 431, 2019
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8TXG
 | | Crystal structure of KRAS G12D in complex with GDP and compound 8 | | Descriptor: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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1ODX
 | | HIV-1 Proteinase mutant A71T, V82A | | Descriptor: | HIV-1 PROTEASE, di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate | | Authors: | Kervinen, J, Thanki, N, Zdanov, A, Wlodawer, A. | | Deposit date: | 1996-09-16 | | Release date: | 1997-04-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Analysis of the Native and Drug-Resistant HIV-1 Proteinases Complexed with an Aminodiol Inhibitor
Protein Pept.Lett., 3, 1996
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4A25
 | | X-ray structure Dps from Kineococcus radiotolerans in complex with Mn (II) ions. | | Descriptor: | CHLORIDE ION, FERRITIN DPS FAMILY PROTEIN, MANGANESE (II) ION | | Authors: | Ilari, A, Fiorillo, A, Ardini, M, Stefanini, S, Chiancone, E. | | Deposit date: | 2011-09-22 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kineococcus Radiotolerans Dps Forms a Heteronuclear Mn-Fe Ferroxidase Center that May Explain the Mn-Dependent Protection Against Oxidative Stress.
Biochim.Biophys.Acta, 1830, 2013
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8TXH
 | | Crystal structure of KRAS G12D in complex with GDP and compound 14 | | Descriptor: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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1O82
 | | X-RAY STRUCTURE OF BACTERIOCIN AS-48 AT PH 4.5. SULPHATE BOUND FORM | | Descriptor: | GLYCEROL, PEPTIDE ANTIBIOTIC AS-48, SULFATE ION | | Authors: | Sanchez-Barrena, M.J, Martinez-Ripoll, M, Galvez, A, Martinez-Bueno, M, Maqueda, M, Cruz, V, Albert, A. | | Deposit date: | 2002-11-22 | | Release date: | 2003-11-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structure of Bacteriocin as-48: From Soluble State to Membrane Bound State
J.Mol.Biol., 334, 2003
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8TXE
 | | Crystal structure of KRAS G12D in complex with GDP and compound 5 | | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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3HW1
 | | Structure of Bace (beta secretase) in complex with ligand EV2 | | Descriptor: | 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | Deposit date: | 2009-06-17 | | Release date: | 2009-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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4CFU
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | Descriptor: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | | Deposit date: | 2013-11-19 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
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4CD0
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol | | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-29 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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2KZ8
 | | Solution NMR structure of MqsA, a protein from E. coli, containing a Zinc finger, N-terminal and a Helix Turn-Helix C-terminal domain | | Descriptor: | Uncharacterized HTH-type transcriptional regulator ygiT | | Authors: | Papadopoulos, E, Vlamis-Gardikas, A, Graslund, A, Billeter, M, Holmgren, A, Collet, J. | | Deposit date: | 2010-06-14 | | Release date: | 2011-06-29 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure and biophysical properties of MqsA, a Zn-containing antitoxin from Escherichia coli
Biochim.Biophys.Acta, 2012
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3RF6
 | | Crystal structure of glycerol-3 phosphate bound HAD-like phosphatase from Saccharomyces cerevisiae | | Descriptor: | CITRATE ANION, MAGNESIUM ION, SN-GLYCEROL-3-PHOSPHATE, ... | | Authors: | Nocek, B, Kuznetsova, K, Evdokimova, E, Savchenko, A, Iakunine, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-04-05 | | Release date: | 2011-06-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.695 Å) | | Cite: | Crystal structure of glycerol-3 phosphate bound HAD-like phosphatase from Saccharomyces cerevisiae
TO BE PUBLISHED
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1OKV
 | | Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Ile-Phe-NH2 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, H-ARG-ARG-LEU-ILE-PHE-NH2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-07-30 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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2B0C
 | | The crystal structure of the putative phosphatase from Escherichia coli | | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, putative phosphatase | | Authors: | Zhang, R, Skarina, T, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-09-13 | | Release date: | 2005-11-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The 2.0A crystal structure of the putative phosphatase from Escherichia coli
To be Published
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2B1Y
 | | Crystal Structure of Protein of Unknown Function ATU1913 from Agrobacterium tumefaciens str. C58 | | Descriptor: | SULFATE ION, hypothetical protein Atu1913 | | Authors: | Nocek, B, Skarina, T, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-09-16 | | Release date: | 2005-11-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Hypothetical Protein from Agrobacterium tumefaciens
reveals a new fold.
To be Published
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2B3M
 | | Crystal structure of protein AF1124 from Archaeoglobus fulgidus | | Descriptor: | hypothetical protein AF1124 | | Authors: | Chang, C, Skarina, T, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-09-20 | | Release date: | 2005-11-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of protein AF1124 from Archaeoglobus fulgidus
To be Published
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1LQE
 | | CRYSTAL STRUCTURE OF TRYPSIN IN COMPLEX WITH 79. | | Descriptor: | CALCIUM ION, SULFATE ION, TRYPSIN, ... | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2002-05-10 | | Release date: | 2003-05-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides
as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
J.Med.Chem., 45, 2002
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