6N20
 
 | | Structure of L509V CAO1 - growth condition 2 | | Descriptor: | CHLORIDE ION, Carotenoid oxygenase, FE (II) ION | | Authors: | Khadka, N, Shi, W, Kiser, P.D. | | Deposit date: | 2018-11-12 | | Release date: | 2019-06-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Evidence for distinct rate-limiting steps in the cleavage of alkenes by carotenoid cleavage dioxygenases.
J.Biol.Chem., 294, 2019
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5EJ0
 | | The vaccinia virus H3 envelope protein, a major target of neutralizing antibodies, exhibits a glycosyltransferase fold and binds UDP-Glucose | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Singh, K, Gittis, A.G, Gitti, R.K, Ostazesky, S.A, Su, H.P, Garboczi, D.N. | | Deposit date: | 2015-10-30 | | Release date: | 2016-03-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Vaccinia Virus H3 Envelope Protein, a Major Target of Neutralizing Antibodies, Exhibits a Glycosyltransferase Fold and Binds UDP-Glucose.
J.Virol., 90, 2016
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5NP8
 | | PGK1 in complex with CRT0063465 (3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid) | | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid, ... | | Authors: | Turnbull, A.P, Bilsland, A.E, Liu, Y, Sumpton, D, Stevenson, K, Cairney, C.J, Roffey, J, Jenkinson, D, Keith, W.N. | | Deposit date: | 2017-04-13 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Novel Pyrazolopyrimidine Ligand of Human PGK1 and Stress Sensor DJ1 Modulates the Shelterin Complex and Telomere Length Regulation.
Neoplasia, 21, 2019
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1GSN
 | | HUMAN GLUTATHIONE REDUCTASE MODIFIED BY DINITROSOGLUTATHIONE | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE, GLUTATHIONE REDUCTASE, ... | | Authors: | Becker, K, Savvides, S.N, Keese, M, Schirmer, R.H, Karplus, P.A. | | Deposit date: | 1998-02-21 | | Release date: | 1998-05-27 | | Last modified: | 2011-12-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Enzyme inactivation through sulfhydryl oxidation by physiologic NO-carriers.
Nat.Struct.Biol., 5, 1998
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6JPR
 | | Crystal structure of Phycocyanin from Nostoc sp. R76DM | | Descriptor: | GLYCEROL, PHYCOCYANOBILIN, Phycocyanin, ... | | Authors: | Sonani, R.R, Gupta, G.D, Rastogi, R.P, Patel, S.N, Madamwar, D, Kumar, V. | | Deposit date: | 2019-03-27 | | Release date: | 2019-06-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Phylogenetic and crystallographic analysis of Nostoc phycocyanin having blue-shifted spectral properties.
Sci Rep, 9, 2019
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3BLW
 | | Yeast Isocitrate Dehydrogenase with Citrate and AMP Bound in the Regulatory Subunits | | Descriptor: | ADENOSINE MONOPHOSPHATE, CITRATE ANION, Isocitrate dehydrogenase [NAD] subunit 1, ... | | Authors: | Taylor, A.B, Hu, G, Hart, P.J, McAlister-Henn, L. | | Deposit date: | 2007-12-11 | | Release date: | 2008-02-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (4.3 Å) | | Cite: | Allosteric Motions in Structures of Yeast NAD+-specific Isocitrate Dehydrogenase.
J.Biol.Chem., 283, 2008
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5EI3
 | | Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | | Descriptor: | Eukaryotic translation initiation factor 4 gamma, Eukaryotic translation initiation factor 4E, SULFATE ION, ... | | Authors: | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2015-10-29 | | Release date: | 2016-09-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
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5V37
 | | Crystal structure of SMYD3 with SAM and EPZ028862 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2017-03-06 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Small molecule inhibitors and CRISPR/Cas9 mutagenesis demonstrate that SMYD2 and SMYD3 activity are dispensable for autonomous cancer cell proliferation.
Plos One, 13, 2018
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4YW2
 | | Crystal Structure of Streptococcus pneumoniae NanC, complex 6'SL | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose, ... | | Authors: | Owen, C.D, Lukacik, P, Potter, J.A, Walsh, M, Taylor, G.L. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Streptococcus pneumoniae NanC: STRUCTURAL INSIGHTS INTO THE SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODUCES A SIALIDASE INHIBITOR.
J.Biol.Chem., 290, 2015
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7Z8L
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8Q6A
 | | The RSL-D32N - sulfonato-calix[8]arene complex, I213 form, citrate pH 4.0 | | Descriptor: | Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ... | | Authors: | Flood, R.J, Crowley, P.B. | | Deposit date: | 2023-08-11 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Supramolecular Synthons in Protein-Ligand Frameworks.
Cryst.Growth Des., 24, 2024
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6N0Y
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5NF1
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6JPW
 | | Crystal structure of Zika NS2B-NS3 protease with compound 1C | | Descriptor: | NS3 protease, SER-C0F-GLY-LYS-ARG-LYS, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-03-28 | | Release date: | 2019-06-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Biocompatible Macrocyclization between Cysteine and 2-Cyanopyridine Generates Stable Peptide Inhibitors.
Org.Lett., 21, 2019
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6NP5
 | | AAC-VIa bound to Kanamycin B | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE, Aminoglycoside N(3)-acetyltransferase, MAGNESIUM ION | | Authors: | Kumar, P, Cuneo, M.J. | | Deposit date: | 2019-01-17 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.353 Å) | | Cite: | Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
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7Z39
 | | Structure of Belumosudil bound to CK2alpha | | Descriptor: | 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-03-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the Rho-associated coiled-coil kinase 2 inhibitor belumosudil bound to CK2 alpha.
Acta Crystallogr.,Sect.F, 78, 2022
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6NPN
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor | | Descriptor: | (7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, dos Reis, C.V, Takarada, J.E, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-01-18 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor
To Be Published
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5TX6
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5EKV
 | | Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | | Descriptor: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione, Eukaryotic translation initiation factor 4E, Eukaryotic translation initiation factor 4E-binding protein 1 | | Authors: | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2015-11-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.61 Å) | | Cite: | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
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5NGT
 | | Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine, SULFATE ION | | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | | Deposit date: | 2017-03-20 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
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8RGZ
 | | Trimeric HSV-1F gB ectodomain in postfusion conformation with three bound HDIT101 Fab molecules. | | Descriptor: | Envelope glycoprotein B, HDIT101 Fab heavy chain, HDIT101 Fab light chain | | Authors: | Kalbermatter, D, Seyfizadeh, N, Imhof, T, Ries, M, Mueller, C, Jenner, L, Blumenschein, E, Yendrzheyevskiy, A, Moog, K, Eckert, D, Engel, R, Diebolder, P, Chami, M, Krauss, J, Schaller, T, Arndt, M. | | Deposit date: | 2023-12-14 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | Development of a highly effective combination monoclonal antibody therapy against Herpes simplex virus.
J.Biomed.Sci., 31, 2024
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5EMM
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8W0Q
 | | Pembrolizumab CDR-H3 Loop Mimic | | Descriptor: | Pembrolizumab CDR-H3 Loop Mimic | | Authors: | Feig, M, Roche, S.P. | | Deposit date: | 2024-02-14 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-31 | | Method: | SOLUTION NMR | | Cite: | De Novo Synthesis and Structural Elucidation of CDR-H3 Loop Mimics.
Acs Chem.Biol., 19, 2024
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4GV1
 | | PKB alpha in complex with AZD5363 | | Descriptor: | 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide, GLYCEROL, RAC-alpha serine/threonine-protein kinase | | Authors: | Addie, M, Ballard, P, Bird, G, Buttar, D, Currie, G, Davies, B, Debreczeni, J, Dry, H, Dudley, P, Greenwood, R, Hatter, G, Jestel, A, Johnson, P.D, Kettle, J.G, Lane, C, Lamont, G, Leach, A, Luke, R.W.A, Ogilvie, D, Page, K, Pass, M, Steinbacher, S, Steuber, H, Pearson, S, Ruston, L. | | Deposit date: | 2012-08-30 | | Release date: | 2013-02-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases.
J.Med.Chem., 56, 2013
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7KMN
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