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6FG6
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BU of 6fg6 by Molmil
Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 1
Descriptor: Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Authors:Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A.
Deposit date:2018-01-10
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.401 Å)
Cite:Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
6FGH
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BU of 6fgh by Molmil
Crystal Structure of BAZ2A bromodomain in complex with 3-amino-2-methylpyridine derivative 1
Descriptor: 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2A
Authors:Dalle Vedove, A, Marchand, J.-R, Lolli, G, Caflisch, A.
Deposit date:2018-01-10
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
6SU0
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BU of 6su0 by Molmil
Crystal structure of dimethylated RSLex in complex with cucurbit[7]uril
Descriptor: Fucose-binding lectin protein, SODIUM ION, cucurbit[7]uril, ...
Authors:Guagnini, F, Engilberge, S, Crowley, P.B.
Deposit date:2019-09-12
Release date:2020-02-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Engineered assembly of a protein-cucurbituril biohybrid.
Chem.Commun.(Camb.), 56, 2020
6W9D
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BU of 6w9d by Molmil
RNF12 RING domain in complex with a Ube2d2~Ub conjugate
Descriptor: E3 ubiquitin-protein ligase RLIM, IODIDE ION, Ubiquitin, ...
Authors:Middleton, A.J, Day, C.L.
Deposit date:2020-03-22
Release date:2020-05-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:The RING Domain of RING Finger 12 Efficiently Builds Degradative Ubiquitin Chains.
J.Mol.Biol., 432, 2020
6FFI
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BU of 6ffi by Molmil
Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ...
Authors:Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M.
Deposit date:2018-01-08
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
6FGG
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BU of 6fgg by Molmil
Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 5
Descriptor: Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Authors:Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A.
Deposit date:2018-01-10
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
6TBW
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BU of 6tbw by Molmil
Crystal structure of AmpC from E.coli with Avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, CHLORIDE ION, ...
Authors:Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J.
Deposit date:2019-11-04
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
6W8E
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BU of 6w8e by Molmil
Crystal Structure Analysis of Space-grown Lysozyme
Descriptor: CHLORIDE ION, Lysozyme
Authors:Fernandez, D, Russi, S.
Deposit date:2020-03-20
Release date:2020-04-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Protein structural changes on a CubeSat under rocket acceleration profile.
NPJ Microgravity, 6, 2020
6T8Q
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BU of 6t8q by Molmil
HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
Descriptor: (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide, ACETATE ION, CADMIUM ION, ...
Authors:Blaesse, M, Venalainen, J.
Deposit date:2019-10-24
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6W8Y
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BU of 6w8y by Molmil
Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments
Descriptor: 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein
Authors:Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M.
Deposit date:2020-03-21
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
6FYQ
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BU of 6fyq by Molmil
The crystal structure of a new transaminase from the marine bacterium Virgibacillus
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Gourlay, L.J.
Deposit date:2018-03-12
Release date:2018-12-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Strategic single point mutation yields a solvent- and salt-stable transaminase from Virgibacillus sp. in soluble form.
Sci Rep, 8, 2018
6TOL
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BU of 6tol by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 25a
Descriptor: 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein, ...
Authors:Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2019-12-11
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
6G74
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BU of 6g74 by Molmil
Structure of the Y21F variant of quinolinate synthase in complex with phthalate
Descriptor: IRON/SULFUR CLUSTER, PHTHALIC ACID, Quinolinate synthase A
Authors:Volbeda, A, Fontecilla-Camps, J.C.
Deposit date:2018-04-04
Release date:2018-04-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic Trapping of Reaction Intermediates in Quinolinic Acid Synthesis by NadA.
ACS Chem. Biol., 13, 2018
6W8Z
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BU of 6w8z by Molmil
Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments
Descriptor: Nonstructural polyprotein, methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
Authors:Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M.
Deposit date:2020-03-21
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
6G1O
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BU of 6g1o by Molmil
Structure of Pseudomonas aeruginosa Isocitrate Lyase, ICL
Descriptor: CALCIUM ION, GLYOXYLIC ACID, Isocitrate lyase
Authors:Crousilles, A, Welch, M.
Deposit date:2018-03-21
Release date:2018-08-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.882 Å)
Cite:Gluconeogenic precursor availability regulates flux through the glyoxylate shunt inPseudomonas aeruginosa.
J. Biol. Chem., 293, 2018
6G8D
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BU of 6g8d by Molmil
Crystal Structure of the Amyloid-like LNIYQY segment from the R1 repeat of the E. coli Biofilm-associated CsgA Curli protein
Descriptor: Major curlin subunit
Authors:Landau, M, Perov, S.
Deposit date:2018-04-08
Release date:2019-04-24
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural Insights into Curli CsgA Cross-beta Fibril Architecture Inspire Repurposing of Anti-amyloid Compounds as Anti-biofilm Agents.
Plos Pathog., 15, 2019
6G9G
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BU of 6g9g by Molmil
Crystal Structure of the TASNSS segment from the R4-R5 loop of the E. coli Biofilm-associated CsgA Curli protein
Descriptor: Major curlin subunit
Authors:Landau, M, Perov, S.
Deposit date:2018-04-10
Release date:2019-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Insights into Curli CsgA Cross-beta Fibril Architecture Inspire Repurposing of Anti-amyloid Compounds as Anti-biofilm Agents.
Plos Pathog., 15, 2019
8DWA
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BU of 8dwa by Molmil
Crystal structure of neutralizing antibody P1D9 Fab in complex with SARS-CoV-2 spike receptor binding domain (RBD)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, P1D9 Heavy chain, P1D9 Light chain, ...
Authors:Reddem, E.R, Shapiro, L.
Deposit date:2022-08-01
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural insights into broadly neutralizing antibodies elicited by hybrid immunity against SARS-CoV-2.
Emerg Microbes Infect, 12, 2023
6G8E
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BU of 6g8e by Molmil
Crystal Structure of the Amyloid-like VTQVGF segment from the R5 repeat of the E. coli Biofilm-associated CsgA Curli protein
Descriptor: Major curlin subunit
Authors:Landau, M, Perov, S.
Deposit date:2018-04-08
Release date:2019-04-24
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Insights into Curli CsgA Cross-beta Fibril Architecture Inspire Repurposing of Anti-amyloid Compounds as Anti-biofilm Agents.
Plos Pathog., 15, 2019
6FME
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BU of 6fme by Molmil
Structure of sucrose phosphorylase from Bifidobacterium adolescentis bound to glycosylated resveratrol
Descriptor: GLYCEROL, Sucrose phosphorylase
Authors:Grimm, C, Kraus, M.
Deposit date:2018-01-31
Release date:2019-03-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structure of sucrose phosphorylase from Bifidobacterium adolescentis bound to glycosylated resveratrol
To Be Published
8DW1
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BU of 8dw1 by Molmil
Crystal structure of a host-guest complex with 5'-CTTAGTTATAACTAAG-3'
Descriptor: DNA (5'-D(*CP*TP*TP*AP*GP*TP*TP*A)-3'), DNA (5'-D(P*TP*AP*AP*CP*TP*AP*AP*G)-3'), reverse transcriptase
Authors:Georgiadis, M.M.
Deposit date:2022-07-30
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.849 Å)
Cite:Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites.
Bioorg.Med.Chem., 77, 2023
6R89
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BU of 6r89 by Molmil
Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with L-cysteine
Descriptor: CHLORIDE ION, CYSTEINE, GLYCEROL, ...
Authors:Alfieri, A, Pederzoli, R, Costa, A.
Deposit date:2019-04-01
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel.
Proc.Natl.Acad.Sci.USA, 117, 2020
6VUQ
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BU of 6vuq by Molmil
Crystal structure of CHIKV nsP3 macrodomain soaked with ADP-ribose
Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, Nonstructural polyprotein
Authors:Wu, M.
Deposit date:2020-02-16
Release date:2021-01-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
6SQH
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BU of 6sqh by Molmil
Crystal structure of mouse PRMT6 with partial C-terminal TEV cleavage site
Descriptor: Protein arginine N-methyltransferase 6
Authors:Bonnefond, L, Cavarelli, J.
Deposit date:2019-09-04
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Crystal structure of mouse PRMT6 in complex with inhibitors
To be published
8DW8
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BU of 8dw8 by Molmil
Host-guest structure of BLMA2 partially bound to 5'-ATTAGTTATAACTAAT-3'
Descriptor: BLEOMYCIN A2, DNA (5'-D(*AP*TP*TP*AP*GP*TP*TP*A)-3'), DNA (5'-D(P*TP*AP*AP*CP*TP*AP*AP*T)-3'), ...
Authors:Georgiadis, M.M.
Deposit date:2022-07-31
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites.
Bioorg.Med.Chem., 77, 2023

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PDB entries from 2024-08-21

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