8T1M
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![BU of 8t1m by Molmil](/molmil-images/mine/8t1m) | Novel Domain of Unknown Function Solved with AlphaFold | Descriptor: | DUF1842 domain-containing protein | Authors: | Miller, J.E, Agdanowski, M.P, Cascio, D, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2023-06-02 | Release date: | 2024-01-17 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | AlphaFold-assisted structure determination of a bacterial protein of unknown function using X-ray and electron crystallography. Acta Crystallogr D Struct Biol, 80, 2024
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8E64
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![BU of 8e64 by Molmil](/molmil-images/mine/8e64) | Crystal structure of SARS-CoV-2 3CL protease in complex with a benzimidazole dimethyl sulfane inhibitor | Descriptor: | (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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4PLS
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![BU of 4pls by Molmil](/molmil-images/mine/4pls) | Crystal Structures of Designed Armadillo Repeat Proteins: Implications of Construct Design and Crystallization Conditions on Overall Structure. | Descriptor: | ACETATE ION, Arm00010, CALCIUM ION | Authors: | Reichen, C, Madhurantakam, C, Plueckthun, A, Mittl, P.R. | Deposit date: | 2014-05-19 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal Structures of Designed Armadillo Repeat Proteins: Implications of Construct Design and Crystallization Conditions on Overall Structure. Protein Sci., 23, 2014
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5NVA
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![BU of 5nva by Molmil](/molmil-images/mine/5nva) | Substrate-bound outward-open state of a Na+-coupled sialic acid symporter reveals a novel Na+-site | Descriptor: | N-acetyl-beta-neuraminic acid, Putative sodium:solute symporter, SODIUM ION | Authors: | Wahlgren, W.Y, North, R.A, Dunevall, E, Goyal, P, Grabe, M, Dobson, R, Abramson, J, Ramaswamy, S, Friemann, R. | Deposit date: | 2017-05-03 | Release date: | 2018-04-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+site. Nat Commun, 9, 2018
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8DPJ
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![BU of 8dpj by Molmil](/molmil-images/mine/8dpj) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030 | Descriptor: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2022-07-15 | Release date: | 2022-09-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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4P5E
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![BU of 4p5e by Molmil](/molmil-images/mine/4p5e) | CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURINE-RIBOSIDE-MONOPHOSPHATE | Descriptor: | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine, CALCIUM ION | Authors: | Padilla, A, Labesse, G, Kaminski, P.A. | Deposit date: | 2014-03-16 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | 6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: Synthesis, structural studies and cytotoxic activities. Eur.J.Med.Chem., 85C, 2014
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4HHH
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![BU of 4hhh by Molmil](/molmil-images/mine/4hhh) | Structure of Pisum sativum Rubisco | Descriptor: | RIBULOSE-1,5-DIPHOSPHATE, Ribulose bisphosphate carboxylase large chain, Ribulose bisphosphate carboxylase small chain | Authors: | Loewen, P.C, Didychuk, A.L, Switala, J, Loewen, M.C. | Deposit date: | 2012-10-09 | Release date: | 2012-10-31 | Last modified: | 2013-01-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of Pisum sativum Rubisco with bound ribulose 1,5-bisphosphate. Acta Crystallogr.,Sect.F, 69, 2013
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3F8O
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3JD0
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![BU of 3jd0 by Molmil](/molmil-images/mine/3jd0) | Glutamate dehydrogenase in complex with GTP | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Glutamate dehydrogenase 1, mitochondrial | Authors: | Borgnia, M.J, Banerjee, S, Merk, A, Matthies, D, Bartesaghi, A, Rao, P, Pierson, J, Earl, L.A, Falconieri, V, Subramaniam, S, Milne, J.L.S. | Deposit date: | 2016-03-28 | Release date: | 2016-04-27 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase. Mol.Pharmacol., 89, 2016
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4LMQ
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![BU of 4lmq by Molmil](/molmil-images/mine/4lmq) | Development and Preclinical Characterization of a Humanized Antibody Targeting CXCL12 | Descriptor: | Stromal cell-derived factor 1, hu30D8 Fab heavy chain, hu30D8 Fab light chain | Authors: | Zhong, Z, Wang, J, Li, B, Xiang, H, Ultsch, M, Coons, M, Wong, T, Chiang, N.Y, Clark, S, Clark, R, Quintana, L, Gribling, P, Suto, E, Barck, K, Corpuz, R, Yao, J, Takkar, R, Lee, W.P, Damico-Beyer, L.A, Carano, R.D, Adams, C, Kelley, R.F, Wang, W, Ferrara, N. | Deposit date: | 2013-07-10 | Release date: | 2013-08-14 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.773 Å) | Cite: | Development and Preclinical Characterization of a Humanized Antibody Targeting CXCL12. Clin.Cancer Res., 19, 2013
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4LLV
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![BU of 4llv by Molmil](/molmil-images/mine/4llv) | The structure of the unbound form of anti-HIV antibody 4E10 Fv | Descriptor: | 4E10 Fv heavy chain, 4E10 Fv light chain, GLYCEROL, ... | Authors: | Finton, K.A.K, Rupert, P.B, Strong, R.K. | Deposit date: | 2013-07-09 | Release date: | 2013-10-16 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Autoreactivity and Exceptional CDR Plasticity (but Not Unusual Polyspecificity) Hinder Elicitation of the Anti-HIV Antibody 4E10. Plos Pathog., 9, 2013
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8E63
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![BU of 8e63 by Molmil](/molmil-images/mine/8e63) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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3R2L
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![BU of 3r2l by Molmil](/molmil-images/mine/3r2l) | 1.85A resolution structure of Iron Soaked FtnA from Pseudomonas aeruginosa (pH 7.5) | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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3R2S
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![BU of 3r2s by Molmil](/molmil-images/mine/3r2s) | 2.1A resolution structure of Doubly Soaked FtnA from Pseudomonas aeruginosa (pH 6.0) | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION, ... | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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3JRM
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4P99
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![BU of 4p99 by Molmil](/molmil-images/mine/4p99) | Ca2+-stabilized adhesin helps an Antarctic bacterium reach out and bind ice | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Guo, S, Vance, D.R.T, Campbell, R.L, Davies, P.L. | Deposit date: | 2014-04-02 | Release date: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ca2+-stabilized adhesin helps an Antarctic bacterium reach out and bind ice. Biosci.Rep., 34, 2014
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3JSU
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![BU of 3jsu by Molmil](/molmil-images/mine/3jsu) | Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine, Dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Yuthavong, Y, Diagana, T.T. | Deposit date: | 2009-09-11 | Release date: | 2010-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate Antimicrob.Agents Chemother., 54, 2010
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4LR8
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![BU of 4lr8 by Molmil](/molmil-images/mine/4lr8) | Phosphopentomutase S154A variant soaked with ribose 5-phosphate | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-O-phosphono-alpha-D-ribofuranose, ACETATE ION, ... | Authors: | Birmingham, W.A, Starbird, C.A, Panosian, T.D, Nannemann, D.P, Iverson, T.M, Bachmann, B.O. | Deposit date: | 2013-07-19 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Bioretrosynthetic construction of a didanosine biosynthetic pathway. Nat.Chem.Biol., 10, 2014
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2Y8Q
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![BU of 2y8q by Molmil](/molmil-images/mine/2y8q) | Structure of the regulatory fragment of mammalian AMPK in complex with one ADP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | Authors: | Xiao, B, Sanders, M.J, Underwood, E, Heath, R, Mayer, F, Carmena, D, Jing, C, Walker, P.A, Eccleston, J.F, Haire, L.F, Saiu, P, Howell, S.A, Aasland, R, Martin, S.R, Carling, D, Gamblin, S.J. | Deposit date: | 2011-02-09 | Release date: | 2011-03-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of Mammalian Ampk and its Regulation by Adp Nature, 472, 2011
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6FKO
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![BU of 6fko by Molmil](/molmil-images/mine/6fko) | Deoxyguanylosuccinate synthase (DgsS) quaternary structure with ATP, dGMP, hadacidin at 2.1 Angstrom resolution | Descriptor: | 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Adenylosuccinate synthetase, ... | Authors: | Sleiman, D, Loc'h, J, Haouz, A, Kaminski, P.A. | Deposit date: | 2018-01-24 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Deoxyguanylosuccinate synthase (DgsS) quaternary structure with ATP, dGMP, HAdacidin at 2.1 Angstrom resolution To Be Published
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2BOY
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![BU of 2boy by Molmil](/molmil-images/mine/2boy) | Crystal structure of 3-ChloroCatechol 1,2-Dioxygenase from Rhodococcus Opacus 1CP | Descriptor: | 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, 3-CHLOROCATECHOL 1,2-DIOXYGENASE, BENZHYDROXAMIC ACID, ... | Authors: | Ferraroni, M, Solyanikova, I.P, Kolomytseva, M.P, Scozzafava, A, Golovleva, L.A, Briganti, F. | Deposit date: | 2005-04-15 | Release date: | 2006-08-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of 3-chlorocatechol 1,2-dioxygenase key enzyme of a new modified ortho-pathway from the Gram-positive Rhodococcus opacus 1CP grown on 2-chlorophenol. J. Mol. Biol., 360, 2006
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4LRB
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![BU of 4lrb by Molmil](/molmil-images/mine/4lrb) | Phosphopentomutase S154G variant soaked with 2,3-dideoxyribose 5-phosphate | Descriptor: | 2,3-dideoxy-5-O-phosphono-alpha-D-ribofuranose, ACETATE ION, GLYCEROL, ... | Authors: | Birmingham, W.A, Starbird, C.A, Panosian, T.D, Nannemann, D.P, Iverson, T.M, Bachmann, B.O. | Deposit date: | 2013-07-19 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Bioretrosynthetic construction of a didanosine biosynthetic pathway. Nat.Chem.Biol., 10, 2014
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6N1X
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![BU of 6n1x by Molmil](/molmil-images/mine/6n1x) | BshA from Staphylococcus aureus complexed with UDP and N-acetylglucosamine | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, Glycosyltransferase, URIDINE-5'-DIPHOSPHATE | Authors: | Royer, C.R, Cook, P.D. | Deposit date: | 2018-11-12 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A structural and functional analysis of the glycosyltransferase BshA from Staphylococcus aureus: Insights into the reaction mechanism and regulation of bacillithiol production. Protein Sci., 28, 2019
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3N78
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![BU of 3n78 by Molmil](/molmil-images/mine/3n78) | SgrAI bound to Secondary Site DNA and Mg(II) | Descriptor: | DNA (5'-D(*AP*GP*TP*CP*CP*AP*CP*CP*GP*GP*GP*GP*GP*AP*CP*T)-3'), DNA (5'-D(*AP*GP*TP*CP*CP*CP*CP*CP*GP*GP*TP*GP*GP*AP*CP*T)-3'), MAGNESIUM ION, ... | Authors: | Horton, N.C, Little, E.J, Dunten, P.W. | Deposit date: | 2010-05-26 | Release date: | 2010-11-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | New clues in the allosteric activation of DNA cleavage by SgrAI: structures of SgrAI bound to cleaved primary-site DNA and uncleaved secondary-site DNA. Acta Crystallogr.,Sect.D, 67, 2011
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3NBB
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![BU of 3nbb by Molmil](/molmil-images/mine/3nbb) | Crystal structure of mutant Y305F expressed in E. coli in the copper amine oxidase from hansenula polymorpha | Descriptor: | COPPER (II) ION, Peroxisomal primary amine oxidase | Authors: | Chen, Z, Datta, S, DuBois, J.L, Klinman, J.P, Mathews, F.S. | Deposit date: | 2010-06-03 | Release date: | 2010-08-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Mutation at a strictly conserved, active site tyrosine in the copper amine oxidase leads to uncontrolled oxygenase activity. Biochemistry, 49, 2010
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