6N20
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![BU of 6n20 by Molmil](/molmil-images/mine/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
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![BU of 5ej0 by Molmil](/molmil-images/mine/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
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![BU of 5np8 by Molmil](/molmil-images/mine/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
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![BU of 1gsn by Molmil](/molmil-images/mine/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
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![BU of 6jpr by Molmil](/molmil-images/mine/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
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![BU of 3blw by Molmil](/molmil-images/mine/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
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![BU of 5ei3 by Molmil](/molmil-images/mine/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
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![BU of 5v37 by Molmil](/molmil-images/mine/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
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![BU of 4yw2 by Molmil](/molmil-images/mine/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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![BU of 7z8l by Molmil](/molmil-images/mine/7z8l) | |
8Q6A
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![BU of 8q6a by Molmil](/molmil-images/mine/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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![BU of 6n0y by Molmil](/molmil-images/mine/6n0y) | |
5NF1
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6JPW
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![BU of 6jpw by Molmil](/molmil-images/mine/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
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![BU of 6np5 by Molmil](/molmil-images/mine/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
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![BU of 7z39 by Molmil](/molmil-images/mine/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
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![BU of 6npn by Molmil](/molmil-images/mine/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
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![BU of 5ekv by Molmil](/molmil-images/mine/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
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![BU of 5ngt by Molmil](/molmil-images/mine/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
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![BU of 8rgz by Molmil](/molmil-images/mine/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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![BU of 5emm by Molmil](/molmil-images/mine/5emm) | |
8W0Q
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![BU of 8w0q by Molmil](/molmil-images/mine/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
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![BU of 4gv1 by Molmil](/molmil-images/mine/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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![BU of 7kmn by Molmil](/molmil-images/mine/7kmn) | |