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5T0D
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BU of 5t0d by Molmil
Crystal structure of H6 hemagglutinin G225D mutant from Taiwan (2013) H6N1 influenza virus in complex with 3'-SLN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ...
Authors:Wilson, I.A, Tzarum, N, Zhu, X.
Deposit date:2016-08-15
Release date:2017-06-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.864 Å)
Cite:A single mutation in Taiwanese H6N1 influenza hemagglutinin switches binding to human-type receptors.
EMBO Mol Med, 9, 2017
5SYA
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BU of 5sya by Molmil
Atomic resolution structure of D24N mutant human DJ-1
Descriptor: 1,2-ETHANEDIOL, Protein deglycase DJ-1
Authors:Wilson, M.A, Lin, J.
Deposit date:2016-08-10
Release date:2016-12-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Short Carboxylic Acid-Carboxylate Hydrogen Bonds Can Have Fully Localized Protons.
Biochemistry, 56, 2017
5SZJ
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BU of 5szj by Molmil
Structure of human Rab10 in complex with the bMERB domain of Mical-cL
Descriptor: DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, MICAL C-terminal-like protein, ...
Authors:Rai, A, Oprisko, A, Campos, J, Fu, Y, Friese, T, Itzen, A, Goody, R.S, Mueller, M.P, Gazdag, E.M.
Deposit date:2016-08-14
Release date:2016-08-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:bMERB domains are bivalent Rab8 family effectors evolved by gene duplication.
Elife, 5, 2016
2GU8
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BU of 2gu8 by Molmil
Discovery of 2-Pyrimidyl-5-Amidothiophenes as Novel and Potent Inhibitors for AKT: Synthesis and SAR Studies
Descriptor: CAMP-dependent protein kinase, alpha-catalytic subunit, N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE, ...
Authors:Murray, J.M.
Deposit date:2006-04-28
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of 2-pyrimidyl-5-amidothiophenes as potent inhibitors for AKT: synthesis and SAR studies
Bioorg.Med.Chem.Lett., 16, 2006
5T4B
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BU of 5t4b by Molmil
Human DPP4 in complex with a ligand 34a
Descriptor: 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scapin, G.
Deposit date:2016-08-29
Release date:2016-10-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
5VCA
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BU of 5vca by Molmil
VCP like ATPase from T. acidophilum (VAT)-Substrate bound conformation
Descriptor: VCP-like ATPase
Authors:Ripstein, Z.A, Huang, R, Augustyniak, R, Kay, L.E, Rubinstein, J.L.
Deposit date:2017-03-31
Release date:2017-04-26
Last modified:2020-01-15
Method:ELECTRON MICROSCOPY (4.8 Å)
Cite:Structure of a AAA+ unfoldase in the process of unfolding substrate.
Elife, 6, 2017
5V0V
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BU of 5v0v by Molmil
Crystal structure of Equine Serum Albumin complex with etodolac
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Serum albumin, ...
Authors:Czub, M.P, Shabalin, I.G, Handing, K.B, Venkataramany, B.S, Steen, E.H, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2017-02-28
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 2020
5V24
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BU of 5v24 by Molmil
Structure-based drug design of novel ASK1 inhibitors using a fully integrated lead optimization strategy
Descriptor: 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2017-03-02
Release date:2017-03-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Bioorg. Med. Chem. Lett., 27, 2017
7D8X
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BU of 7d8x by Molmil
CryoEM structure of human gamma-secretase in complex with E2012 and L685458
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Yang, G, Zhou, R, Guo, X, Lei, J, Yan, C, Shi, Y.
Deposit date:2020-10-11
Release date:2021-01-27
Last modified:2021-02-03
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Structural basis of gamma-secretase inhibition and modulation by small molecule drugs.
Cell, 184, 2021
5UYL
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BU of 5uyl by Molmil
70S ribosome bound with cognate ternary complex base-paired to A site codon (Structure II)
Descriptor: 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ...
Authors:Loveland, A.B, Demo, G, Grigorieff, N, Korostelev, A.A.
Deposit date:2017-02-24
Release date:2017-06-14
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Ensemble cryo-EM elucidates the mechanism of translation fidelity.
Nature, 546, 2017
5UGQ
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BU of 5ugq by Molmil
Crystal Structure of Hip1 (Rv2224c)
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2017-01-09
Release date:2017-04-12
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.609 Å)
Cite:Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
5UIM
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BU of 5uim by Molmil
X-ray structure of the FdtF N-formyltransferase from salmonella enteric O60 in complex with folinic acid and TDP-Qui3N
Descriptor: Formyltransferase, N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid, POTASSIUM ION, ...
Authors:Woodford, C.R, Thoden, J.B, Holden, H.M.
Deposit date:2017-01-14
Release date:2017-03-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular architecture of an N-formyltransferase from Salmonella enterica O60.
J. Struct. Biol., 200, 2017
5UN6
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BU of 5un6 by Molmil
Frizzled-8 complex with designed surrogate Wnt agonist, A1 dataset
Descriptor: Designed Wnt agonist B12, Frizzled-8
Authors:Janda, C.Y, Garcia, K.C, Jude, K.M.
Deposit date:2017-01-30
Release date:2017-05-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Surrogate Wnt agonists that phenocopy canonical Wnt and beta-catenin signalling.
Nature, 545, 2017
5UIK
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BU of 5uik by Molmil
X-ray structure of the FdtF formyltransferase from salmonella enteric O60 in complex with TDP-Fuc3N and folinic acid
Descriptor: (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate, Formyltransferase, N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid, ...
Authors:Woodford, C.R, Thoden, J.B, Holden, H.M.
Deposit date:2017-01-14
Release date:2017-03-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular architecture of an N-formyltransferase from Salmonella enterica O60.
J. Struct. Biol., 200, 2017
5V61
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BU of 5v61 by Molmil
Phospho-ERK2 bound to bivalent inhibitor SBP2
Descriptor: 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid, 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, ...
Authors:Lechtenberg, B.C, Riedl, S.J.
Deposit date:2017-03-15
Release date:2017-07-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
5UPF
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BU of 5upf by Molmil
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53
Descriptor: 5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2017-02-02
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg. Med. Chem. Lett., 27, 2017
5V8F
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BU of 5v8f by Molmil
Structural basis of MCM2-7 replicative helicase loading by ORC-Cdc6 and Cdt1
Descriptor: Cell division control protein 6, Cell division cycle protein CDT1, DNA (39-MER), ...
Authors:Yuan, Z, Riera, A, Bai, L, Sun, J, Spanos, C, Chen, Z.A, Barbon, M, Rappsilber, J, Stillman, B, Speck, C, Li, H.
Deposit date:2017-03-21
Release date:2017-05-10
Last modified:2020-04-22
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Structural basis of Mcm2-7 replicative helicase loading by ORC-Cdc6 and Cdt1.
Nat. Struct. Mol. Biol., 24, 2017
4AE6
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BU of 4ae6 by Molmil
Structure and Function of the Human Sperm-Specific Isoform of Protein Kinase A (PKA) Catalytic Subunit Calpha 2
Descriptor: ACETATE ION, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA 2
Authors:Hereng, T.H, Backe, P.H, Kahmann, J, Scheich, C, Bjoras, M, Skalhegg, B.S, Rosendal, K.R.
Deposit date:2012-01-09
Release date:2012-04-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and Function of the Human Sperm-Specific Isoform of Protein Kinase a (Pka) Catalytic Subunit Calpha2
J.Struct.Biol., 178, 2012
3WE3
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BU of 3we3 by Molmil
Structure of BLM RQC domain bound to an arsenate ion
Descriptor: ACETATE ION, ARSENATE, Bloom syndrome protein
Authors:Kim, S.Y, Hakoshima, T, Kitano, K.
Deposit date:2013-06-28
Release date:2013-11-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of the RecQ C-terminal Domain of Human Bloom Syndrome Protein
Sci Rep, 3, 2013
3TVD
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BU of 3tvd by Molmil
Crystal Structure of Mouse RhoA-GTP complex
Descriptor: 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, Transforming protein RhoA
Authors:Swaminathan, K, Pal, K, Jobichen, C.
Deposit date:2011-09-20
Release date:2012-10-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.989 Å)
Cite:Crystal structure of mouse RhoA:GTPgammaS complex in a centered lattice.
J.Struct.Funct.Genom., 13, 2012
5UZ4
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BU of 5uz4 by Molmil
The cryo-EM structure of YjeQ bound to the 30S subunit suggests a fidelity checkpoint function for this protein in ribosome assembly
Descriptor: 16S RIBOSOMAL RNA, 3'-O-(N-methylanthraniloyl)-beta:gamma-imidoguanosine-5'-triphosphate, 30S ribosomal protein S10, ...
Authors:Razi, A, Guarne, A, Ortega, J.
Deposit date:2017-02-24
Release date:2017-04-19
Last modified:2020-01-15
Method:ELECTRON MICROSCOPY (5.8 Å)
Cite:The cryo-EM structure of YjeQ bound to the 30S subunit suggests a fidelity checkpoint function for this protein in ribosome assembly.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
3KMW
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BU of 3kmw by Molmil
Crystal structure of the ILK/alpha-parvin core complex (MgATP)
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Alpha-parvin, Integrin-linked kinase, ...
Authors:Fukuda, K, Qin, J.
Deposit date:2009-11-11
Release date:2009-12-29
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:The pseudoactive site of ILK is essential for its binding to alpha-Parvin and localization to focal adhesions.
Mol.Cell, 36, 2009
5V19
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BU of 5v19 by Molmil
Structure-based drug design of novel ASK1 inhibitors using a fully integrated lead optimization strategy
Descriptor: Mitogen-activated protein kinase kinase kinase 5, N-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide
Authors:Dougan, D.R, Lawson, J.D, Lane, W.
Deposit date:2017-03-01
Release date:2017-03-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Bioorg. Med. Chem. Lett., 27, 2017
5UMO
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BU of 5umo by Molmil
STRUCTURE OF EXTRACELLULAR SIGNAL-REGULATED KINASE
Descriptor: Mitogen-activated protein kinase 1, SULFATE ION
Authors:CHLEBOWICZ, J, ZHANG, F, GOLDSMITH, E.J.
Deposit date:2017-01-27
Release date:2017-03-01
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Atomic structure of the MAP kinase ERK2 at 2.3 A resolution.
Nature, 367, 1994
5UBO
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BU of 5ubo by Molmil
Mical-oxidized Actin complex with Gelsolin Segment 1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ...
Authors:Grintsevich, E.E, Sawaya, M.R, Reisler, E.
Deposit date:2016-12-21
Release date:2017-12-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Catastrophic disassembly of actin filaments via Mical-mediated oxidation.
Nat Commun, 8, 2017

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