1X8E
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![BU of 1x8e by Molmil](/molmil-images/mine/1x8e) | Crystal structure of Pyrococcus furiosus phosphoglucose isomerase free enzyme | Descriptor: | Glucose-6-phosphate isomerase | Authors: | Berrisford, J.M, Akerboom, J, Brouns, S, Sedelnikova, S.E, Turnbull, A.P, van der Oost, J, Salmon, L, Hardre, R, Murray, I.A, Blackburn, G.M, Rice, D.W, Baker, P.J. | Deposit date: | 2004-08-18 | Release date: | 2004-10-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The structures of inhibitor complexes of Pyrococcus furiosus phosphoglucose isomerase provide insights into substrate binding and catalysis. J.Mol.Biol., 343, 2004
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7RN4
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![BU of 7rn4 by Molmil](/molmil-images/mine/7rn4) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-29 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RF3
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![BU of 7rf3 by Molmil](/molmil-images/mine/7rf3) | RT XFEL structure of the one-flash state of Photosystem II (1F, S2-rich) at 2.26 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Hussein, R, Ibrahim, M, Bhowmick, A, Simon, P.S, Chatterjee, R, Lassalle, L, Doyle, M.D, Bogacz, I, Kim, I.-S, Cheah, M.H, Gul, S, de Lichtenberg, C, Chernev, P, Pham, C.C, Young, I.D, Carbajo, S, Fuller, F.D, Alonso-Mori, R, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bolotovski, R, Mendez, D, Holton, J.M, Moriarty, N.W, Adams, P.D, Bergmann, U, Sauter, N.K, Dobbek, H, Messinger, J, Zouni, A, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2021-07-13 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structural dynamics in the water and proton channels of photosystem II during the S 2 to S 3 transition. Nat Commun, 12, 2021
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6FWI
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![BU of 6fwi by Molmil](/molmil-images/mine/6fwi) | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine) | Descriptor: | (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ... | Authors: | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | Deposit date: | 2018-03-06 | Release date: | 2019-09-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | An Epoxide Intermediate in Glycosidase Catalysis. Acs Cent.Sci., 6, 2020
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5AFV
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![BU of 5afv by Molmil](/molmil-images/mine/5afv) | Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1. | Descriptor: | 1,2-ETHANEDIOL, 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium, CHOLINE KINASE ALPHA | Authors: | Serran-Aguilera, L, Nuti, R, Lopez-Cara, L.C, Gallo Mezo, M.A, Macchiarulo, A, Entrena, A, Hurtado-Guerrero, R. | Deposit date: | 2015-01-26 | Release date: | 2015-03-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Pharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase Alpha1 Mol Inform, 34, 2015
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1ZNY
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![BU of 1zny by Molmil](/molmil-images/mine/1zny) | Crystal Structure Of Mycobacterium tuberculosis Guanylate Kinase In Complex With GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanylate kinase | Authors: | Hible, G, Christova, P, Renault, L, Seclaman, E, Thompson, A, Girard, E, Munier-Lehmann, H, Cherfils, J. | Deposit date: | 2005-05-12 | Release date: | 2005-11-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Unique GMP-binding site in Mycobacterium tuberculosis guanosine monophosphate kinase Proteins, 62, 2006
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5AG8
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![BU of 5ag8 by Molmil](/molmil-images/mine/5ag8) | CRYSTAL STRUCTURE OF A MUTANT (665I6H) OF THE C-TERMINAL DOMAIN OF RGPB | Descriptor: | GINGIPAIN R2, GLYCEROL, SULFATE ION | Authors: | de Diego, I, Ksiazek, M, Mizgalska, D, Golik, P, Szmigielski, B, Nowak, M, Nowakowska, Z, Potempa, B, Koneru, L, Nguyen, K.A, Enghild, J, Thogersen, I.B, Dubin, G, Gomis-Ruth, F.X, Potempa, J. | Deposit date: | 2015-01-29 | Release date: | 2016-04-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Outer-Membrane Export Signal of Porphyromonas Gingivalis Type Ix Secretion System (T9Ss) is a Conserved C-Terminal Beta-Sandwich Domain. Sci.Rep., 6, 2016
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1PL2
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![BU of 1pl2 by Molmil](/molmil-images/mine/1pl2) | Crystal structure of human glutathione transferase (GST) A1-1 T68E mutant in complex with decarboxy-glutathione | Descriptor: | CHLORIDE ION, Glutathione S-transferase A1, N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE | Authors: | Grahn, E, Jakobsson, E, Gustafsson, A, Grehn, L, Olin, B, Wahlberg, M, Madsen, D, Kleywegt, G.J, Mannervik, B. | Deposit date: | 2003-06-06 | Release date: | 2004-06-22 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | New crystal structures of human glutathione transferase A1-1 shed light on glutathione binding and the conformation of the C-terminal helix. Acta Crystallogr.,Sect.D, 62, 2006
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1ZO8
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![BU of 1zo8 by Molmil](/molmil-images/mine/1zo8) | X-ray Structure of the haloalcohol dehalogenase HheC of Agrobacterium radiobacter AD1 in complex with (S)-para-nitrostyrene oxide, with a water molecule in the halide-binding site | Descriptor: | (S)-PARA-NITROSTYRENE OXIDE, halohydrin dehalogenase | Authors: | de Jong, R.M, Tiesinga, J.J.W, Tang, L, Villa, A, Janssen, D.B, Dijkstra, B.W. | Deposit date: | 2005-05-12 | Release date: | 2005-10-04 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis for the Enantioselectivity of an Epoxide Ring Opening Reaction Catalyzed by Halo Alcohol Dehalogenase HheC. J.Am.Chem.Soc., 127, 2005
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7RF7
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![BU of 7rf7 by Molmil](/molmil-images/mine/7rf7) | RT XFEL structure of Photosystem II 400 microseconds after the second illumination at 2.09 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Hussein, R, Ibrahim, M, Bhowmick, A, Simon, P.S, Chatterjee, R, Lassalle, L, Doyle, M.D, Bogacz, I, Kim, I.-S, Cheah, M.H, Gul, S, de Lichtenberg, C, Chernev, P, Pham, C.C, Young, I.D, Carbajo, S, Fuller, F.D, Alonso-Mori, R, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bolotovski, R, Mendez, D, Holton, J.M, Moriarty, N.W, Adams, P.D, Bergmann, U, Sauter, N.K, Dobbek, H, Messinger, J, Zouni, A, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2021-07-13 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural dynamics in the water and proton channels of photosystem II during the S 2 to S 3 transition. Nat Commun, 12, 2021
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5LR3
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1YUY
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![BU of 1yuy by Molmil](/molmil-images/mine/1yuy) | HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE GENOTYPE 2a | Descriptor: | RNA-Dependent RNA polymerase, SULFATE ION | Authors: | Biswal, B.K, Cherney, M.M, Wang, M, Chan, L, Yannopoulos, C.G, Bilimoria, D, Nicolas, O, Bedard, J, James, M.N.G. | Deposit date: | 2005-02-14 | Release date: | 2005-03-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of the RNA dependent RNA polymerase genotype 2a of hepatitis C virus reveal two conformations and suggest mechanisms of inhibition by non-nucleoside inhibitors. J.Biol.Chem., 280, 2005
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5LR5
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7RF5
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![BU of 7rf5 by Molmil](/molmil-images/mine/7rf5) | RT XFEL structure of Photosystem II 150 microseconds after the second illumination at 2.23 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Hussein, R, Ibrahim, M, Bhowmick, A, Simon, P.S, Chatterjee, R, Lassalle, L, Doyle, M.D, Bogacz, I, Kim, I.-S, Cheah, M.H, Gul, S, de Lichtenberg, C, Chernev, P, Pham, C.C, Young, I.D, Carbajo, S, Fuller, F.D, Alonso-Mori, R, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bolotovski, R, Mendez, D, Holton, J.M, Moriarty, N.W, Adams, P.D, Bergmann, U, Sauter, N.K, Dobbek, H, Messinger, J, Zouni, A, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2021-07-13 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structural dynamics in the water and proton channels of photosystem II during the S 2 to S 3 transition. Nat Commun, 12, 2021
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1YW0
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![BU of 1yw0 by Molmil](/molmil-images/mine/1yw0) | Crystal structure of the tryptophan 2,3-dioxygenase from Xanthomonas campestris. Northeast Structural Genomics Target XcR13. | Descriptor: | MAGNESIUM ION, tryptophan 2,3-dioxygenase | Authors: | Vorobiev, S.M, Abashidze, M, Forouhar, F, Kuzin, A, Xiao, R, Ciano, M, Aton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2005-02-16 | Release date: | 2005-03-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of the tryptophan 2,3-dioxygenase from Xanthomonas campestris. Northeast Structural Genomics Target XcR13. To be Published
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1YWP
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![BU of 1ywp by Molmil](/molmil-images/mine/1ywp) | Phospholipase Cgamma1 SH3 | Descriptor: | 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma 1 | Authors: | Deng, L, Velikovsky, C.A, Swaminathan, C.P, Cho, S, Mariuzza, R.A. | Deposit date: | 2005-02-18 | Release date: | 2005-08-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Basis for Recognition of the T Cell Adaptor Protein SLP-76 by the SH3 Domain of Phospholipase Cgamma1 J.Mol.Biol., 352, 2005
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7RMZ
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![BU of 7rmz by Molmil](/molmil-images/mine/7rmz) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-28 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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1Z5X
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![BU of 1z5x by Molmil](/molmil-images/mine/1z5x) | hemipteran ecdysone receptor ligand-binding domain complexed with ponasterone A | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor ligand binding domain, PHOSPHATE ION, ... | Authors: | Carmichael, J.A, Lawrence, M.C, Graham, L.D, Pilling, P.A, Epa, V.C, Noyce, L, Lovrecz, G, Winkler, D.A, Pawlak-Skrzecz, A. | Deposit date: | 2005-03-21 | Release date: | 2005-04-05 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | The X-ray structure of a hemipteran ecdysone receptor ligand-binding domain: comparison with a lepidopteran ecdysone receptor ligand-binding domain and implications for insecticide design. J.Biol.Chem., 280, 2005
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7RSJ
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![BU of 7rsj by Molmil](/molmil-images/mine/7rsj) | Structure of the VPS34 kinase domain with compound 14 | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | Deposit date: | 2021-08-11 | Release date: | 2021-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors. J.Med.Chem., 65, 2022
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5LQO
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1PQY
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![BU of 1pqy by Molmil](/molmil-images/mine/1pqy) | Crystal structure of formyl-coA transferase yfdW from E. coli | Descriptor: | Hypothetical protein yfdW | Authors: | Gogos, A, Gorman, J, Shapiro, L, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2003-06-19 | Release date: | 2003-09-30 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of Escherichia coli YfdW, a type III CoA transferase. Acta Crystallogr.,Sect.D, 60, 2004
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1Z6N
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![BU of 1z6n by Molmil](/molmil-images/mine/1z6n) | 1.5 A Crystal Structure of a Protein of Unknown Function PA1234 from Pseudomonas aeruginosa | Descriptor: | MAGNESIUM ION, hypothetical protein PA1234 | Authors: | Zhang, R, Xu, L, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2005-03-22 | Release date: | 2005-05-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 1.5A crystal structure of a hypothetical protein PA1234 from Pseudomonas aeruginosa To be Published
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5LSV
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![BU of 5lsv by Molmil](/molmil-images/mine/5lsv) | X-ray crystal structure of AA13 LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, AoAA13, ZINC ION, ... | Authors: | Frandsen, K.E.H, Poulsen, J.-C.N, Tovborg, M, Johansen, K.S, Lo Leggio, L. | Deposit date: | 2016-09-05 | Release date: | 2017-01-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Learning from oligosaccharide soaks of crystals of an AA13 lytic polysaccharide monooxygenase: crystal packing, ligand binding and active-site disorder. Acta Crystallogr D Struct Biol, 73, 2017
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5LT3
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1PM2
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![BU of 1pm2 by Molmil](/molmil-images/mine/1pm2) | CRYSTAL STRUCTURE OF MANGANESE SUBSTITUTED R2-D84E (D84E MUTANT OF THE R2 SUBUNIT OF E. COLI RIBONUCLEOTIDE REDUCTASE) | Descriptor: | MANGANESE (II) ION, MERCURY (II) ION, Ribonucleoside-diphosphate reductase 1 beta chain | Authors: | Voegtli, W.C, Sommerhalter, M, Baldwin, J, Saleh, L, Bollinger Jr, J.M, Rosenzweig, A.C. | Deposit date: | 2003-06-09 | Release date: | 2004-01-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Variable coordination geometries at the diiron(II) active site of ribonucleotide reductase R2. J.Am.Chem.Soc., 125, 2003
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