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6PCW	Human PIM1 bound to benzothiophene inhibitor 213 Descriptor: 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide, GLYCEROL, Peptide, ... Authors: Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) Deposit date: 2019-06-18 Release date: 2019-07-24 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.2 Å) Cite: PIM1 bound to benzothiophene inhibitor To Be Published
6XUA	Human myelin protein P2 mutant K21Q Descriptor: CITRIC ACID, Myelin P2 protein, PALMITIC ACID Authors: Ruskamo, S, Lehtimaki, M, Kursula, P. Deposit date: 2020-01-17 Release date: 2020-04-08 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Cryo-EM, X-ray diffraction, and atomistic simulations reveal determinants for the formation of a supramolecular myelin-like proteolipid lattice. J.Biol.Chem., 295, 2020
6XVM	Crystal structure of c-Src SH3 domain without ATCUN motif: monomer 2 Descriptor: GLYCEROL, Proto-oncogene tyrosine-protein kinase Src Authors: Camara-Artigas, A, Plaza-Garrido, M. Deposit date: 2020-01-22 Release date: 2020-04-22 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (0.9 Å) Cite: The effect of an engineered ATCUN motif on the structure and biophysical properties of the SH3 domain of c-Src tyrosine kinase. J.Biol.Inorg.Chem., 25, 2020
6XW0	X-ray structure obtained upon reaction of dirhodium tetraacetate with RNase A (low resolution) Descriptor: ACETATE ION, RHODIUM(III) ION, Ribonuclease pancreatic Authors: Merlino, A, Ferraro, G. Deposit date: 2020-01-22 Release date: 2020-02-19 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Protein interactions of dirhodium tetraacetate: a structural study. Dalton Trans, 49, 2020
6XW9	Human myelin protein P2 mutant K120S Descriptor: CHLORIDE ION, Myelin P2 protein, PALMITIC ACID Authors: Ruskamo, S, Lehtimaki, M, Kursula, P. Deposit date: 2020-01-23 Release date: 2020-04-08 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Cryo-EM, X-ray diffraction, and atomistic simulations reveal determinants for the formation of a supramolecular myelin-like proteolipid lattice. J.Biol.Chem., 295, 2020
6P0M	Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds. Descriptor: 4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ... Authors: Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. Deposit date: 2019-05-17 Release date: 2020-03-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases. Proc.Natl.Acad.Sci.USA, 117, 2020
6WGN	Crystal structure of K-Ras(G12D) GppNHp bound to cyclic peptide ligand KD2 Descriptor: Cyclic Peptide KD2, GTPase KRas, MAGNESIUM ION, ... Authors: Zhang, Z, Gao, R, Hu, Q, Peacock, H, Peacock, D.M, Shokat, K.M, Suga, H. Deposit date: 2020-04-06 Release date: 2020-10-14 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.601 Å) Cite: GTP-State-Selective Cyclic Peptide Ligands of K-Ras(G12D) Block Its Interaction with Raf. Acs Cent.Sci., 6, 2020
6P0J	Crystal structure of GDP-bound human RalA Descriptor: CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Ral-A Authors: Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Meroueh, S.O. Deposit date: 2019-05-17 Release date: 2020-03-04 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.31 Å) Cite: Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases. Proc.Natl.Acad.Sci.USA, 117, 2020
5XG9	Crystal Structure of PEG-bound SH3 domain of Myosin IB from Entamoeba histolytica Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, PENTAETHYLENE GLYCOL, ... Authors: Gautam, G, Gourinath, S. Deposit date: 2017-04-13 Release date: 2017-08-16 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Crystal structure of the PEG-bound SH3 domain of myosin IB from Entamoeba histolytica reveals its mode of ligand recognition Acta Crystallogr D Struct Biol, 73, 2017
6P4Z	Structure of gadolinium-caged cobalt (III) insulin hexamer Descriptor: CHLORIDE ION, COBALT (II) ION, GADOLINIUM ATOM, ... Authors: Tran, T.H, Taylor, S.K, Stojanovic, M.N, Tong, L. Deposit date: 2019-05-29 Release date: 2019-06-12 Last modified: 2019-12-18 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Insulin Hexamer-Caged Gadolinium Ion as MRI Contrast-o-phore ChemBioChem, 24, 2018
5XWJ	Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, TRE, at pH 7 Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Acetylated-THR-ARG-GLU Inhibitor, CALCIUM ION, ... Authors: Saikhedkar, N.S, Bhoite, A.S, Giri, A.P, Kulkarni, K.A. Deposit date: 2017-06-29 Release date: 2018-03-28 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Tripeptides derived from reactive centre loop of potato type II protease inhibitors preferentially inhibit midgut proteases of Helicoverpa armigera. Insect Biochem. Mol. Biol., 95, 2018
6PBB	Crystal structure of Hen Egg White Lysozyme in complex with I3C Descriptor: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, CHLORIDE ION, Lysozyme Authors: Truong, J.Q. Deposit date: 2019-06-13 Release date: 2019-07-10 Last modified: 2020-01-01 Method: X-RAY DIFFRACTION (1.89151084 Å) Cite: Combining random microseed matrix screening and the magic triangle for the efficient structure solution of a potential lysin from bacteriophage P68. Acta Crystallogr D Struct Biol, 75, 2019
5XC3	Crystal structure of Acanthamoeba polyphaga mimivirus Rab GTPase in complex with GDP Descriptor: GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Probable Rab-related GTPase Authors: Ku, B, You, J.A, Kim, S.J. Deposit date: 2017-03-22 Release date: 2017-10-25 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.497 Å) Cite: Crystal structures of two forms of the Acanthamoeba polyphaga mimivirus Rab GTPase Arch. Virol., 162, 2017
6WO2	Crystal Structure of the Grb2 SH2 Domain in Complex with a Tripeptide: Ac-pY-Ac6c-N-isohexyl Descriptor: ACE-PTR-02K-ASN-U67, CALCIUM ION, Growth factor receptor-bound protein 2, ... Authors: Martin, S.F, Clements, J.H. Deposit date: 2020-04-24 Release date: 2020-09-02 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2 Å) Cite: Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions. Eur.J.Med.Chem., 208, 2020
6PGO	Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor Descriptor: 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... Authors: Mohr, C. Deposit date: 2019-06-24 Release date: 2019-12-25 Last modified: 2020-01-22 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Discovery of a Covalent Inhibitor of KRASG12C(AMG 510) for the Treatment of Solid Tumors. J.Med.Chem., 63, 2020
5XEC	Heterodimer constructed from PA cyt c551-HT cyt c552 and HT cyt c552-PA cyt c551 chimeric proteins Descriptor: Cytochrome c-551,Cytochrome c-552, Cytochrome c-552,Cytochrome c-551, HEME C Authors: Zhang, M, Nakanishi, T, Yamanaka, M, Nagao, S, Yanagisawa, S, Shomura, Y, Shibata, N, Ogura, T, Higuchi, Y, Hirota, S. Deposit date: 2017-04-04 Release date: 2017-08-09 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.1 Å) Cite: Rational Design of Domain-Swapping-Based c-Type Cytochrome Heterodimers by Using Chimeric Proteins. Chembiochem, 18, 2017
6PJB	HIV-1 Protease NL4-3 WT in Complex with Lopinavir Descriptor: N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, Protease NL4-3, 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: 2019-06-28 Release date: 2020-07-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.984 Å) Cite: Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
6PJN	HIV-1 Protease NL4-3 WT in Complex with LR2-41 Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, 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: 2019-06-28 Release date: 2020-07-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
6YIS	Trypsin inhibitor in complex with bovine trypsin Descriptor: CALCIUM ION, Cationic Trypsin, DIMETHYL SULFOXIDE, ... Authors: Badran, M.J, Heine, A, Klebe, G. Deposit date: 2020-04-01 Release date: 2020-12-02 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.19 Å) Cite: Trypsin inhibitor in complex with bovine trypsin To Be Published
6PK6	Human PRPF4B bound to benzothiophene inhibitor 329 Descriptor: 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog Authors: Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) Deposit date: 2019-06-28 Release date: 2019-08-28 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.1 Å) Cite: to be published To Be Published
6YKD	Human Pim-1 kinase in complex with an inhibitor identified by virtual screening Descriptor: ACETATE ION, GLYCEROL, Serine/threonine-protein kinase pim-1, ... Authors: Schneider, P, Welin, M, Svensson, B, Walse, B, Schneider, G. Deposit date: 2020-04-06 Release date: 2020-07-01 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Virtual Screening and Design with Machine Intelligence Applied to Pim-1 Kinase Inhibitors. Mol Inform, 39, 2020
6YNT	Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... Authors: Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. Deposit date: 2020-04-14 Release date: 2020-10-14 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.52 Å) Cite: Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
6PKM	MicroED structure of proteinase K from an uncoated, single lamella at 2.17A resolution (#8) Descriptor: Proteinase K Authors: Martynowycz, M.W, Zhao, W, Hattne, J, Jensen, G.J, Gonen, T. Deposit date: 2019-06-29 Release date: 2019-09-04 Last modified: 2019-12-18 Method: ELECTRON CRYSTALLOGRAPHY (2.17 Å) Cite: Qualitative Analyses of Polishing and Precoating FIB Milled Crystals for MicroED. Structure, 27, 2019
6YO1	Crystal structure of ribonuclease A solved by vanadium SAD phasing Descriptor: Ribonuclease pancreatic, URIDINE-2',3'-VANADATE Authors: El Omari, K, Mohamad, N, Bountra, K, Duman, R, Romano, M, Schlegel, K, Kwong, H, Mykhaylyk, V, Olesen, C.E, Moller, J.V, Bublitz, M, Beis, K, Wagner, A. Deposit date: 2020-04-14 Release date: 2020-11-04 Last modified: 2020-12-02 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Experimental phasing with vanadium and application to nucleotide-binding membrane proteins. Iucrj, 7, 2020
5XJP	Crystal structure of response regulator AdeR receiver domain with Mg Descriptor: AdeR, MAGNESIUM ION Authors: Wen, Y. Deposit date: 2017-05-03 Release date: 2017-08-30 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.597 Å) Cite: Mechanistic insight into how multidrug resistant Acinetobacter baumannii response regulator AdeR recognizes an intercistronic region. Nucleic Acids Res., 45, 2017

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