3ZZM
 
 | | Crystal structure of Mycobacterium tuberculosis PurH with a novel bound nucleotide CFAIR, at 2.2 A resolution. | | Descriptor: | 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, BIFUNCTIONAL PURINE BIOSYNTHESIS PROTEIN PURH, GLYCEROL, ... | | Authors: | Le Nours, J, Bulloch, E.M.M, Zhang, Z, Greenwood, D.R, Middleditch, M.J, Dickson, J.M.J, Baker, E.N. | | Deposit date: | 2011-09-02 | | Release date: | 2011-09-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Analyses of a Purine Biosynthetic Enzyme from Mycobacterium Tuberculosis Reveal a Novel Bound Nucleotide.
J.Biol.Chem., 286, 2011
|
|
4Z96
 | | Crystal structure of DNMT1 in complex with USP7 | | Descriptor: | DNA (cytosine-5)-methyltransferase 1, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Zhang, Z.M, Song, J. | | Deposit date: | 2015-04-09 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structure of DNMT1 in complex with USP7
To Be Published
|
|
8UF2
 | | Apo SOS2 crystal structure in P1 space group | | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
8UH0
 | |
8UC9
 | |
5JR3
 | | Crystal structure of carminomycin-4-O-methyltransferase DnrK in complex with SAH and 4-methylumbelliferone | | Descriptor: | 7-hydroxy-4-methyl-2H-chromen-2-one, Carminomycin 4-O-methyltransferase DnrK, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Wang, F, Johnson, B.R, Huber, T.D, Singh, S, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2016-05-05 | | Release date: | 2016-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystal structure of carminomycin-4-O-methyltransferase DnrK in complex with SAH and 4-methylumbelliferone (to be published)
To Be Published
|
|
8V8H
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.58 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8V8I
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8V8J
 | | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
4AQC
 | | Triazolopyridine-based Inhibitor of Janus Kinase 2 | | Descriptor: | 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine, SULFATE ION, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Dugan, B.J, Gingrich, D.E, Mesaros, E.F, Milkiewicz, K.L, Curry, M.A, Zulli, A.L, Dobrzanski, P, Serdikoff, C, Jan, M, Angeles, T.S, Albom, M.S, Mason, J.L, Aimone, L.D, Meyer, S.L, Huang, Z, Wells-Knecht, K.J, Ator, M.A, Ruggeri, B.A, Dorsey, B.D. | | Deposit date: | 2012-04-16 | | Release date: | 2012-04-25 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Selective, Orally Bioavailable 1,2,4-Triazolo[1,5-A]Pyridine-Based Inhibitor of Janus Kinase 2 for Use in Anticancer Therapy: Discovery of Cep-33779.
J.Med.Chem., 55, 2012
|
|
3UNW
 | | Crystal Structure of Human GAC in Complex with Glutamate | | Descriptor: | GLUTAMIC ACID, Glutaminase kidney isoform, mitochondrial | | Authors: | DeLaBarre, B, Gross, S, Cheng, F, Gao, Y, Jha, A, Jiang, F, Song, J.J, Wie, W, Hurov, J. | | Deposit date: | 2011-11-16 | | Release date: | 2011-12-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Full-length human glutaminase in complex with an allosteric inhibitor.
Biochemistry, 50, 2011
|
|
6NYO
 | | Crystal structure of a human Cdc34-ubiquitin thioester mimetic | | Descriptor: | 1,2-ETHANEDIOL, 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid, PHOSPHATE ION, ... | | Authors: | Olsen, S.K, Williams, K.M, Atkison, J.H. | | Deposit date: | 2019-02-11 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Structural insights into E1 recognition and the ubiquitin-conjugating activity of the E2 enzyme Cdc34.
Nat Commun, 10, 2019
|
|
6NYD
 | |
4A1O
 | | Crystal structure of Mycobacterium tuberculosis PurH complexed with AICAR and a novel nucleotide CFAIR, at 2.48 A resolution. | | Descriptor: | 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, BIFUNCTIONAL PURINE BIOSYNTHESIS PROTEIN PURH, ... | | Authors: | Le Nours, J, Bulloch, E.M.M, Zhang, Z, Greenwood, D.R, Middleditch, M.J, Dickson, J.M.J, Baker, E.N. | | Deposit date: | 2011-09-17 | | Release date: | 2011-09-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structural Analyses of a Purine Biosynthetic Enzyme from Mycobacterium Tuberculosis Reveal a Novel Bound Nucleotide.
J.Biol.Chem., 286, 2011
|
|
2WSA
 | | Crystal Structure of Leishmania major N-myristoyltransferase (NMT) with bound myristoyl-CoA and a pyrazole sulphonamide ligand (DDD85646) | | Descriptor: | 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Fairlamb, A.H, Ferguson, M.A.J, Frearson, J.A, Wyatt, P.G, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-04 | | Release date: | 2010-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | N-Myristoyltransferase Inhibitors as New Leads to Treat Sleeping Sickness.
Nature, 464, 2010
|
|
2QQP
 | |
8BIK
 | | Crystal structure of human AMPK heterotrimer in complex with allosteric activator C455 | | Descriptor: | (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol, 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Schimpl, M, Mather, K.M, Boland, M.L, Rivers, E.L, Srivastava, A, Hemsley, P, Robinson, J, Wan, P.T, Hansen, J, Read, J.A, Trevaskis, J.L, Smith, D.M. | | Deposit date: | 2022-11-02 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Direct beta 1/ beta 2 AMPK activation reduces liver steatosis but not fibrosis in a mouse model of non-alcoholic steatohepatitis
Biorxiv, 2024
|
|
5OV3
 | | Structure of the RbBP5 beta-propeller domain | | Descriptor: | Retinoblastoma-binding protein 5, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL | | Authors: | Mittal, A, Zhang, Y, Gamblin, S.J, Wilson, J.R. | | Deposit date: | 2017-08-27 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | The structure of the RbBP5 beta-propeller domain reveals a surface with potential nucleic acid binding sites.
Nucleic Acids Res., 46, 2018
|
|
4HPK
 | | Crystal structure of Clostridium histolyticum colg collagenase collagen-binding domain 3B at 1.35 Angstrom resolution in presence of calcium nitrate | | Descriptor: | CALCIUM ION, CHLORIDE ION, Collagenase, ... | | Authors: | Philominathan, S.T.L, Wilson, J.J, Bauer, R, Matsushita, O, Sakon, J. | | Deposit date: | 2012-10-24 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural Comparison of ColH and ColG Collagen-Binding Domains from Clostridium histolyticum.
J.Bacteriol., 195, 2013
|
|
5F18
 | | Structural basis of Ebola virus entry: viral glycoprotein bound to its endosomal receptor Niemann-Pick C1 | | Descriptor: | Niemann-Pick C1 protein | | Authors: | Wang, H, Shi, Y, Song, J, Qi, J, Lu, G, Yan, J, Gao, G.F. | | Deposit date: | 2015-11-30 | | Release date: | 2016-01-20 | | Last modified: | 2016-01-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ebola Viral Glycoprotein Bound to Its Endosomal Receptor Niemann-Pick C1.
Cell, 164, 2016
|
|
1OHG
 | | STRUCTURE OF THE DSDNA BACTERIOPHAGE HK97 MATURE EMPTY CAPSID | | Descriptor: | CHLORIDE ION, MAJOR CAPSID PROTEIN, SULFATE ION | | Authors: | Helgstrand, C, Wikoff, W.R, Duda, R.L, Hendrix, R.W, Johnson, J.E, Liljas, L. | | Deposit date: | 2003-05-26 | | Release date: | 2003-12-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | The Refined Structure of a Protein Catenane: The Hk97 Bacteriophage Capsid at 3.44A Resolution
J.Mol.Biol., 334, 2003
|
|
1OHF
 | | The refined structure of Nudaurelia capensis omega virus | | Descriptor: | MAGNESIUM ION, p70 | | Authors: | Helgstrand, C, Munshi, S, Johnson, J.E, Liljas, L. | | Deposit date: | 2003-05-26 | | Release date: | 2004-02-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Refined Structure of Nudaurelia Capensis Omega Virus Reveals Control Elements for a T = 4 Capsid Maturation
Virology, 318, 2004
|
|
5ODM
 | | NtiPr polyamide in complex with 5'CGATGTACTACG3 | | Descriptor: | 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium, 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID, 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID, ... | | Authors: | Padroni, G, Parkinson, J, Burley, G.A. | | Deposit date: | 2017-07-06 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Structural basis of DNA duplex distortion induced by thiazole-containing hairpin polyamides.
Nucleic Acids Res., 46, 2018
|
|
