7LE2
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![BU of 7le2 by Molmil](/molmil-images/mine/7le2) | HIV-1 Protease WT (NL4-3) in Complex with UMass4 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.971 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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7LDZ
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![BU of 7ldz by Molmil](/molmil-images/mine/7ldz) | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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5TCY
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![BU of 5tcy by Molmil](/molmil-images/mine/5tcy) | A complex of the synthetic siderophore analogue Fe(III)-5-LICAM with CeuE (H227L variant), a periplasmic protein from Campylobacter jejuni. | Descriptor: | Enterochelin uptake periplasmic binding protein, FE (III) ION, N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide) | Authors: | Wilde, E.J, Blagova, E, Hughes, A, Raines, D.J, Moroz, O.V, Turkenburg, J.P, Duhme-Klair, A.-K, Wilson, K.S. | Deposit date: | 2016-09-16 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length. Sci Rep, 7, 2017
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4BZN
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![BU of 4bzn by Molmil](/molmil-images/mine/4bzn) | Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor | Descriptor: | N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide, SERINE/THREONINE-PROTEIN KINASE PIM-1 | Authors: | Casale, E, Casuscelli, F, Ardini, E, Avanzi, N, Cervi, G, D'Anello, M, Donati, D, Faiardi, D, Ferguson, R.D, Fogliatto, G, Galvani, A, Marsiglio, A, Mirizzi, D.G, Montemartini, M, Orrenius, C, Papeo, G, Piutti, C, Salom, B, Felder, E.R. | Deposit date: | 2013-07-29 | Release date: | 2013-10-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Optimization of Pyrrolo[1,2-A]Pyrazinones Leads to Novel and Selective Inhibitors of Pim Kinases. Bioorg.Med.Chem., 21, 2013
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7LYX
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![BU of 7lyx by Molmil](/molmil-images/mine/7lyx) | Crystal structure of human CYP8B1 in complex with (S)-tioconazole | Descriptor: | (S)-Tioconazole, 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase, GLYCEROL, ... | Authors: | Liu, J, Scott, E.E. | Deposit date: | 2021-03-08 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The structure and characterization of human cytochrome P450 8B1 supports future drug design for nonalcoholic fatty liver disease and diabetes. J.Biol.Chem., 298, 2022
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6E9X
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![BU of 6e9x by Molmil](/molmil-images/mine/6e9x) | DHF91 filament | Descriptor: | DHF91 filament | Authors: | Lynch, E.M, Shen, H, Fallas, J.A, Kollman, J.M, Baker, D. | Deposit date: | 2018-08-01 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (7.8 Å) | Cite: | De novo design of self-assembling helical protein filaments. Science, 362, 2018
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1Y7H
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![BU of 1y7h by Molmil](/molmil-images/mine/1y7h) | Structural and biochemical studies identify tobacco SABP2 as a methylsalicylate esterase and further implicate it in plant innate immunity, Northeast Structural Genomics Target AR2241 | Descriptor: | THIOCYANATE ION, salicylic acid-binding protein 2 | Authors: | Forouhar, F, Yang, Y, Kumar, D, Chen, Y, Fridman, E, Park, S.W, Chiang, Y, Acton, T.B, Montelione, G.T, Pichersky, E, Klessig, D.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2004-12-08 | Release date: | 2004-12-28 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Structural and biochemical studies identify tobacco SABP2 as a methyl salicylate esterase and implicate it in plant innate immunity Proc.Natl.Acad.Sci.Usa, 102, 2005
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7ZMM
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![BU of 7zmm by Molmil](/molmil-images/mine/7zmm) | Crystal structure of human RECQL5 helicase APO form in complex with engineered nanobody (Gluebody) G2-001 | Descriptor: | ATP-dependent DNA helicase Q5, Gluebody G2-001, ZINC ION | Authors: | Ye, M, Makola, M, Newman, J.A, Fairhead, M, MacLean, E, Krojer, T, Aitkenhead, H, Bountra, C, Gileadi, O, von Delft, F. | Deposit date: | 2022-04-19 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Gluebodies improve crystal reliability and diversity through transferable nanobody mutations that introduce constitutive crystal contacts To Be Published
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4LXC
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![BU of 4lxc by Molmil](/molmil-images/mine/4lxc) | The antimicrobial peptidase lysostaphin from Staphylococcus simulans | Descriptor: | Lysostaphin, SULFATE ION, ZINC ION | Authors: | Sabala, I, Jagielska, E, Bardelang, P.T, Czapinska, H, Dahms, S.O, Sharpe, J.A, James, R, Than, M.E, Thomas, N.R, Bochtler, M. | Deposit date: | 2013-07-29 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans. Febs J., 281, 2014
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2VCN
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![BU of 2vcn by Molmil](/molmil-images/mine/2vcn) | Structure of isoniazid (INH) bound to cytosolic soybean ascorbate peroxidase mutant W41A | Descriptor: | 4-(DIAZENYLCARBONYL)PYRIDINE, ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E. | Deposit date: | 2007-09-25 | Release date: | 2007-12-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases. J.Biol.Chem., 283, 2008
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3MQ6
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![BU of 3mq6 by Molmil](/molmil-images/mine/3mq6) | |
2Q40
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![BU of 2q40 by Molmil](/molmil-images/mine/2q40) | Ensemble refinement of the protein crystal structure of gene product from Arabidopsis thaliana At2g17340 | Descriptor: | MAGNESIUM ION, Protein At2g17340 | Authors: | Levin, E.J, Kondrashov, D.A, Wesenberg, G.E, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | Deposit date: | 2007-05-31 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Ensemble refinement of protein crystal structures: validation and application. Structure, 15, 2007
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6AU2
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![BU of 6au2 by Molmil](/molmil-images/mine/6au2) | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine, BETA-MERCAPTOETHANOL, ... | Authors: | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-08-30 | Release date: | 2017-10-11 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Identification and characterization of the first fragment hits for SETDB1 Tudor domain. Bioorg.Med.Chem., 27, 2019
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7ZY9
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![BU of 7zy9 by Molmil](/molmil-images/mine/7zy9) | |
1USZ
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![BU of 1usz by Molmil](/molmil-images/mine/1usz) | SeMet AfaE-3 adhesin from Escherichia Coli | Descriptor: | AFIMBRIAL ADHESIN AFA-III, CHLORIDE ION, SULFATE ION | Authors: | Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, Dumerle, L, Barlow, P, Medof, E, Smith, R.A.G, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S. | Deposit date: | 2003-12-02 | Release date: | 2004-08-31 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.28 Å) | Cite: | High Resolution Studies of the Afa/Dr Adhesin Drae and its Interaction with Chloramphenicol J.Biol.Chem., 279, 2004
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4MEX
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![BU of 4mex by Molmil](/molmil-images/mine/4mex) | Crystal structure of Escherichia coli RNA polymerase in complex with salinamide A | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Feng, Y, Zhang, Y, Arnold, E, Ebright, R.H. | Deposit date: | 2013-08-27 | Release date: | 2014-05-21 | Last modified: | 2014-06-25 | Method: | X-RAY DIFFRACTION (3.902 Å) | Cite: | Transcription inhibition by the depsipeptide antibiotic salinamide A. Elife, 3, 2014
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2B69
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![BU of 2b69 by Molmil](/molmil-images/mine/2b69) | Crystal Structure of Human UDP-glucoronic acid decarboxylase | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-glucuronate decarboxylase 1, URIDINE-5'-DIPHOSPHATE | Authors: | Ugochukwu, E, Dubinina, E, Kavanagh, K, Sundstrom, M, Weigelt, J, Edwards, A, Arrowsmith, C, von Delft, F, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2005-09-30 | Release date: | 2005-10-18 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Crystal Structure of Human UDP-glucoronic acid decarboxylase To be Published
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2PPD
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![BU of 2ppd by Molmil](/molmil-images/mine/2ppd) | |
4P30
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![BU of 4p30 by Molmil](/molmil-images/mine/4p30) | Structure of NavMS mutant in presence of PI1 compound | Descriptor: | DODECAETHYLENE GLYCOL, HEGA-10, Ion transport protein, ... | Authors: | Bagneris, C, Naylor, C.E, Wallace, B.A. | Deposit date: | 2014-03-05 | Release date: | 2014-06-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Prokaryotic NavMs channel as a structural and functional model for eukaryotic sodium channel antagonism. Proc.Natl.Acad.Sci.USA, 111, 2014
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1ZY2
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![BU of 1zy2 by Molmil](/molmil-images/mine/1zy2) | Crystal structure of the phosphorylated receiver domain of the transcription regulator NtrC1 from Aquifex aeolicus | Descriptor: | MAGNESIUM ION, transcriptional regulator NtrC1 | Authors: | Doucleff, M, Chen, B, Maris, A.E, Wemmer, D.E, Kondrashkina, E, Nixon, B.T. | Deposit date: | 2005-06-09 | Release date: | 2005-08-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | Negative regulation of AAA + ATPase assembly by two component receiver domains: a transcription activation mechanism that is conserved in mesophilic and extremely hyperthermophilic bacteria J.Mol.Biol., 353, 2005
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4PA6
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![BU of 4pa6 by Molmil](/molmil-images/mine/4pa6) | Structure of NavMS pore and C-terminal domain crystallised in the presence of channel blocking compound | Descriptor: | DODECAETHYLENE GLYCOL, HEGA-10, Ion transport protein, ... | Authors: | Naylor, C.E, Bagneris, C, Wallace, B.A. | Deposit date: | 2014-04-07 | Release date: | 2014-06-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.36 Å) | Cite: | Prokaryotic NavMs channel as a structural and functional model for eukaryotic sodium channel antagonism. Proc.Natl.Acad.Sci.USA, 111, 2014
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1HSJ
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![BU of 1hsj by Molmil](/molmil-images/mine/1hsj) | SARR MBP FUSION STRUCTURE | Descriptor: | FUSION PROTEIN CONSISTING OF STAPHYLOCOCCUS ACCESSORY REGULATOR PROTEIN R AND MALTOSE BINDING PROTEIN, alpha-D-glucopyranose | Authors: | Zhang, G. | Deposit date: | 2000-12-26 | Release date: | 2001-06-06 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the SarR protein from Staphylococcus aureus. Proc.Natl.Acad.Sci.USA, 98, 2001
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2B7O
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![BU of 2b7o by Molmil](/molmil-images/mine/2b7o) | The Structure of 3-Deoxy-D-Arabino-Heptulosonate 7-Phosphate Synthase from Mycobacterium tuberculosis | Descriptor: | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase AroG, MANGANESE (II) ION, O-DODECANYL OCTAETHYLENE GLYCOL, ... | Authors: | Webby, C.J, Baker, H.M, Lott, J.S, Baker, E.N, Parker, E.J, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB) | Deposit date: | 2005-10-05 | Release date: | 2005-10-18 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis reveals a common catalytic scaffold and ancestry for type I and type II enzymes J.Mol.Biol., 354, 2005
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1HV0
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![BU of 1hv0 by Molmil](/molmil-images/mine/1hv0) | DISSECTING ELECTROSTATIC INTERACTIONS AND THE PH-DEPENDENT ACTIVITY OF A FAMILY 11 GLYCOSIDASE | Descriptor: | ENDO-1,4-BETA-XYLANASE | Authors: | Joshi, M.D, Sidhu, G, Nielsen, J.E, Brayer, G.D, Withers, S.G, McIntosh, L.P. | Deposit date: | 2001-01-05 | Release date: | 2001-09-14 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Dissecting the electrostatic interactions and pH-dependent activity of a family 11 glycosidase. Biochemistry, 40, 2001
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8A8M
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![BU of 8a8m by Molmil](/molmil-images/mine/8a8m) | Structure of the MAPK p38alpha in complex with its activating MAP2K MKK6 | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 6, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | Bowler, M.W, Juyoux, P, Pellegrini, E. | Deposit date: | 2022-06-23 | Release date: | 2022-07-13 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Architecture of the MKK6-p38 alpha complex defines the basis of MAPK specificity and activation. Science, 381, 2023
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