3MH2
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![BU of 3mh2 by Molmil](/molmil-images/mine/3mh2) | Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-04-07 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state. Biochemistry, 46, 2007
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1RWJ
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![BU of 1rwj by Molmil](/molmil-images/mine/1rwj) | c7-type three-heme cytochrome domain | Descriptor: | Cytochrome c family protein, HEME C | Authors: | Pokkuluri, P.R, Londer, Y.Y, Duke, N.E.C, Erickson, J, Pessanha, M, Salgueiro, C.A, Schiffer, M. | Deposit date: | 2003-12-16 | Release date: | 2004-08-03 | Last modified: | 2021-03-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of a novel c7-type three-heme cytochrome domain from a multidomain cytochrome c polymer. Protein Sci., 13, 2004
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8FCG
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![BU of 8fcg by Molmil](/molmil-images/mine/8fcg) | Cryo-EM structure of Chikungunya virus asymmetric unit | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Capsid protein, E1 glycoprotein, ... | Authors: | Su, G.C, Chmielewsk, D, Kaelber, J, Pintilie, G, Chen, M, Jin, J, Auguste, A, Chiu, W. | Deposit date: | 2022-12-01 | Release date: | 2024-03-20 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Cryogenic electron microscopy and tomography reveal imperfect icosahedral symmetry in alphaviruses. Pnas Nexus, 3, 2024
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6T21
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![BU of 6t21 by Molmil](/molmil-images/mine/6t21) | N-terminal domain of EcoKMcrA restriction endonuclease (NEco) in complex with T5mCGA target sequence | Descriptor: | 5-methylcytosine-specific restriction enzyme A, DNA (5'-D(*GP*AP*AP*TP*(5CM)P*GP*AP*TP*GP*A)-3'), DNA (5'-D(*TP*CP*AP*TP*(5CM)P*GP*AP*TP*TP*C)-3') | Authors: | Slyvka, A, Zagorskaite, E, Czapinska, H, Sasnauskas, G, Bochtler, M. | Deposit date: | 2019-10-07 | Release date: | 2019-10-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Crystal structure of the EcoKMcrA N-terminal domain (NEco): recognition of modified cytosine bases without flipping. Nucleic Acids Res., 47, 2019
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6HM5
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![BU of 6hm5 by Molmil](/molmil-images/mine/6hm5) | Crystal structure of TOPBP1 BRCT0,1,2 in complex with a RAD9 phosphopeptide | Descriptor: | Cell cycle checkpoint control protein RAD9A, DNA topoisomerase II binding protein 1 | Authors: | Day, M, Rappas, M, Oliver, A.W, Pearl, L.H. | Deposit date: | 2018-09-12 | Release date: | 2018-10-17 | Method: | X-RAY DIFFRACTION (2.330038 Å) | Cite: | BRCT domains of the DNA damage checkpoint proteins TOPBP1/Rad4 display distinct specificities for phosphopeptide ligands. Elife, 7, 2018
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6HMD
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![BU of 6hmd by Molmil](/molmil-images/mine/6hmd) | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR AR18 | Descriptor: | 1,2-ETHANEDIOL, 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, ... | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Le Borgne, M. | Deposit date: | 2018-09-12 | Release date: | 2019-03-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures. Acs Omega, 4, 2019
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6FMV
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![BU of 6fmv by Molmil](/molmil-images/mine/6fmv) | IMISX-EP of Hg-BacA soaking SIRAS | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CITRATE ANION, ... | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | Deposit date: | 2018-02-02 | Release date: | 2018-09-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination. Commun Biol, 1, 2018
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7ZPB
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![BU of 7zpb by Molmil](/molmil-images/mine/7zpb) | Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | Deposit date: | 2022-04-27 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B, 13, 2023
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6T2R
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![BU of 6t2r by Molmil](/molmil-images/mine/6t2r) | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | Descriptor: | Beta-glycosidase, SULFATE ION | Authors: | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | Deposit date: | 2019-10-09 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown. Nat Commun, 11, 2020
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7QWN
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![BU of 7qwn by Molmil](/molmil-images/mine/7qwn) | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | Descriptor: | CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | Deposit date: | 2022-01-25 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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4L7E
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![BU of 4l7e by Molmil](/molmil-images/mine/4l7e) | Three dimensional structure of mutant D78A of human HD domain-containing protein 2, Genomics Consortium (NESG) Target HR6723 | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, HD domain-containing protein 2, ... | Authors: | Kuzin, A, Su, M, Yakunin, A, Beloglazova, N, Seetharaman, J, Maglaqui, M, Xiao, R, Lee, D, Brown, G, Flick, R, Everett, J.K, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-06-13 | Release date: | 2013-07-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.229 Å) | Cite: | Northeast Structural Genomics Consortium Target HR6723 To be Published
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4L7J
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![BU of 4l7j by Molmil](/molmil-images/mine/4l7j) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | Descriptor: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1 | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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6T2S
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![BU of 6t2s by Molmil](/molmil-images/mine/6t2s) | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | Descriptor: | Glycoside hydrolase family 16 protein, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose | Authors: | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | Deposit date: | 2019-10-09 | Release date: | 2020-07-08 | Last modified: | 2020-08-26 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown. Nat Commun, 11, 2020
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6T3C
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![BU of 6t3c by Molmil](/molmil-images/mine/6t3c) | Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648 | Descriptor: | 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-10 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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6HIV
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![BU of 6hiv by Molmil](/molmil-images/mine/6hiv) | Cryo-EM structure of the Trypanosoma brucei mitochondrial ribosome - This entry contains the complete mitoribosome | Descriptor: | 12S rRNA, 50S ribosomal protein L13, putative, ... | Authors: | Ramrath, D.J.F, Niemann, M, Leibundgut, M, Bieri, P, Prange, C, Horn, E.K, Leitner, A, Boerhringer, D, Schneider, A, Ban, N. | Deposit date: | 2018-08-31 | Release date: | 2018-10-03 | Last modified: | 2018-11-07 | Method: | ELECTRON MICROSCOPY (7.8 Å) | Cite: | Evolutionary shift toward protein-based architecture in trypanosomal mitochondrial ribosomes. Science, 362, 2018
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8A71
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![BU of 8a71 by Molmil](/molmil-images/mine/8a71) | Crystal structure of right-handed Z-DNA containing 2'-deoxy-L-ribose in complex with the polyamine cadaverine and potassium cations at ultrahigh resolution | Descriptor: | 5-azaniumylpentylazanium, POTASSIUM ION, Right-handed Z-DNA | Authors: | Drozdzal, P, Manszewski, T, Gilski, M, Brzezinski, K, Jaskolski, M. | Deposit date: | 2022-06-20 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.69 Å) | Cite: | Right-handed Z-DNA at ultrahigh resolution: a tale of two hands and the power of the crystallographic method. Acta Crystallogr D Struct Biol, 79, 2023
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6FMX
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![BU of 6fmx by Molmil](/molmil-images/mine/6fmx) | IMISX-EP of W-PgpB | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Phosphatidylglycerophosphatase B, TUNGSTATE(VI)ION | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | Deposit date: | 2018-02-02 | Release date: | 2018-09-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination. Commun Biol, 1, 2018
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3MRI
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![BU of 3mri by Molmil](/molmil-images/mine/3mri) | Crystal Structure of MHC class I HLA-A2 molecule complexed with HCV NS3-1073-1081 nonapeptide G4M-V5W variant | Descriptor: | 9-meric peptide from Serine protease/NTPase/helicase NS3, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Reiser, J.-B, Le Gorrec, M, Chouquet, A, Debeaupuis, E, Echasserieau, K, Saulquin, X, Bonneville, M, Housset, D. | Deposit date: | 2010-04-29 | Release date: | 2011-05-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of MHC class I HLA-A2 molecule complexed with HCV NS3-1073-1081 nonapeptide G4M-V5W variant To be Published
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4KWD
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![BU of 4kwd by Molmil](/molmil-images/mine/4kwd) | Crystal structure of Aspergillus terreus aristolochene synthase complexed with (1R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium | Descriptor: | (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium, Aristolochene synthase, GLYCEROL, ... | Authors: | Chen, M, Al-lami, N, Janvier, M, D'Antonio, E.L, Faraldos, J.A, Cane, D.E, Allemann, R.K, Christianson, D.W. | Deposit date: | 2013-05-23 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.857 Å) | Cite: | Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase. Biochemistry, 52, 2013
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8G3C
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![BU of 8g3c by Molmil](/molmil-images/mine/8g3c) | |
8GAP
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![BU of 8gap by Molmil](/molmil-images/mine/8gap) | Structure of LARP7 protein p65-telomerase RNA complex in telomerase | Descriptor: | Telomerase La-related protein p65, Telomerase RNA, Telomerase associated protein p50, ... | Authors: | Wang, Y, He, Y, Wang, Y, Yang, Y, Singh, M, Eichhorn, C.D, Zhou, Z.H, Feigon, J. | Deposit date: | 2023-02-23 | Release date: | 2023-06-28 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of LARP7 Protein p65-telomerase RNA Complex in Telomerase Revealed by Cryo-EM and NMR. J.Mol.Biol., 435, 2023
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6I0L
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![BU of 6i0l by Molmil](/molmil-images/mine/6i0l) | Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells. Eur.J.Med.Chem., 182, 2019
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8G3E
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![BU of 8g3e by Molmil](/molmil-images/mine/8g3e) | Crystal structure of human WDR5 in complex with (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide (compound 2, WDR5-MYC inhibitor) | Descriptor: | (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide, WD repeat-containing protein 5 | Authors: | Zhao, M. | Deposit date: | 2023-02-07 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery and Structure-Based Design of Inhibitors of the WD Repeat-Containing Protein 5 (WDR5)-MYC Interaction. J.Med.Chem., 66, 2023
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1JG5
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![BU of 1jg5 by Molmil](/molmil-images/mine/1jg5) | CRYSTAL STRUCTURE OF RAT GTP CYCLOHYDROLASE I FEEDBACK REGULATORY PROTEIN, GFRP | Descriptor: | GTP CYCLOHYDROLASE I FEEDBACK REGULATORY PROTEIN, POTASSIUM ION | Authors: | Bader, G, Schiffmann, S, Herrmann, A, Fischer, M, Gutlich, M, Auerbach, G, Ploom, T, Bacher, A, Huber, R, Lemm, T. | Deposit date: | 2001-06-23 | Release date: | 2001-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of rat GTP cyclohydrolase I feedback regulatory protein, GFRP. J.Mol.Biol., 312, 2001
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6TAJ
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![BU of 6taj by Molmil](/molmil-images/mine/6taj) | Crystal structure of Escherichia coli Orotate Phosphoribosyltransferase in complex with Orotic acid 1.60 Angstrom resolution | Descriptor: | GLYCEROL, OROTIC ACID, Orotate phosphoribosyltransferase | Authors: | Navas-Yuste, S, Lopez-Estepa, M, Gomez, S, Fernandez, F.J, Vega, M.C. | Deposit date: | 2019-10-29 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations Acs Catalysis, 10, 2020
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