PDB: 30867 resultsInfo pagesStatus searchChemie searchBIRD

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5HOK	MamB-CTD mutant - D247A Descriptor: MAGNESIUM ION, Magnetosome protein MamB Authors: Keren, N, Zeytuni, N, Zarivach, R. Deposit date: 2016-01-19 Release date: 2017-02-01 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.7 Å) Cite: The dual role of MamB in magnetosome membrane assembly and magnetite biomineralization. Mol. Microbiol., 107, 2018
6GIN	Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. Descriptor: 1,2-ETHANEDIOL, 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one, Activin receptor type-1, ... Authors: Williams, E, Hudson, L, Bezerra, G.A, Kopec, J, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. Deposit date: 2018-05-14 Release date: 2018-05-23 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept. J. Med. Chem., 61, 2018
8B3C	Chalcone synthase from Hordeum vulgare complexed with CoA and eriodictyol Descriptor: (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, COENZYME A, Chalcone synthase 2 Authors: Zhang, L, Groves, M.R. Deposit date: 2022-09-16 Release date: 2023-09-27 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2 Å) Cite: Engineering a Plant Polyketide Synthase for the Biosynthesis of Methylated Flavonoids. J.Agric.Food Chem., 72, 2024
6DP4	Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 20 mM Mg2+ and 75 mM K+ for 40 s at 21 C Descriptor: 5'-R(*AP*CP*AP*U)-3' portion of cleaved RNA 5'-R(*AP*CP*AP*UP*CP*G)-3', 5'-R(P*CP*G)-3' portion of cleaved RNA 5'-R(*AP*CP*AP*UP*CP*G)-3', DNA (5'-D(*CP*GP*AP*TP*GP*T)-3'), ... Authors: Samara, N.L, Yang, W. Deposit date: 2018-06-09 Release date: 2018-08-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.374 Å) Cite: Cation trafficking propels RNA hydrolysis. Nat. Struct. Mol. Biol., 25, 2018
7LVU	Structure of RSV F-directed VHH Cl184 Descriptor: F-VHH-Cl184 Authors: Hsieh, C.-L, McLellan, J.S. Deposit date: 2021-02-26 Release date: 2021-03-24 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.94 Å) Cite: A vulnerable, membrane-proximal site in human respiratory syncytial virus F revealed by a prefusion-specific single-domain antibody. J.Virol., 95, 2021
6GK6	Crystal structure of myxobacterial cytochrome P450 CYP267B1 in complex with myristic acid Descriptor: Cytochrome P450 CYP267B1 protein, MYRISTIC ACID, PROTOPORPHYRIN IX CONTAINING FE Authors: Jozwik, I.K, Thunnissen, A.M.W.H. Deposit date: 2018-05-18 Release date: 2018-08-08 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Structural insights into oxidation of medium-chain fatty acids and flavanone by myxobacterial cytochrome P450 CYP267B1. Biochem. J., 475, 2018
8B5D	Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ABC transporter permease subunit, DI(HYDROXYETHYL)ETHER, ... Authors: Whittaker, J, Guskov, A. Deposit date: 2022-09-22 Release date: 2023-10-04 Method: X-RAY DIFFRACTION (2 Å) Cite: Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ To Be Published
7R1V	Crystal structure of E.coli BamA beta-barrel in complex with dynobactin A Descriptor: Dynobactin A, Outer membrane protein assembly factor BamA Authors: Jakob, R.P, Hiller, S, Maier, T. Deposit date: 2022-02-03 Release date: 2022-09-28 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Computational identification of a systemic antibiotic for gram-negative bacteria. Nat Microbiol, 7, 2022
6DPI	Crystal Structure of Bacillus Halodurans Ribonuclease H1 K196A in Complex with an RNA/DNA Hybrid: Reaction in 10 mM Mg2+ and 200 mM Rb+ for 40 s at 21 C Descriptor: 1,2-ETHANEDIOL, 5'-R(*AP*CP*AP*U)-3' portion of intact RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), 5'-R(P*CP*G)-3' portion of intact RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), ... Authors: Samara, N.L, Yang, W. Deposit date: 2018-06-09 Release date: 2018-08-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.347 Å) Cite: Cation trafficking propels RNA hydrolysis. Nat. Struct. Mol. Biol., 25, 2018
8PZ6	crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 analog 56 Descriptor: (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A Authors: Rochel, N. Deposit date: 2023-07-27 Release date: 2024-04-24 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor. Eur.J.Med.Chem., 271, 2024
7M02	Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c Descriptor: (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... Authors: Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. Deposit date: 2021-03-10 Release date: 2021-03-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
5U12	E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one Descriptor: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, Dihydropteroate synthase Authors: Dennis, M.L, Peat, T.S, Swarbrick, J.D. Deposit date: 2016-11-27 Release date: 2017-12-06 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.839 Å) Cite: 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
8B5E	Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ Descriptor: ABC transporter permease subunit, ARGININE, DI(HYDROXYETHYL)ETHER, ... Authors: Whittaker, J, Guskov, A. Deposit date: 2022-09-22 Release date: 2023-10-04 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ To Be Published
7LZV	Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b Descriptor: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... Authors: Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. Deposit date: 2021-03-10 Release date: 2021-03-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
8B5M	Crystal structure of GH47 alpha-1,2-mannosidase from Caulobacter K31 strain in complex with cyclosulfamidate inhibitor Descriptor: (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzo[d][1,2,3]oxathiazole-4,5,6-triol, CALCIUM ION, Mannosyl-oligosaccharide 1,2-alpha-mannosidase, ... Authors: Males, A, Davies, G.J. Deposit date: 2022-09-23 Release date: 2023-10-04 Method: X-RAY DIFFRACTION (0.97 Å) Cite: GH47 and Cyclosulfamidate To Be Published
7M00	Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c Descriptor: (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase Authors: Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. Deposit date: 2021-03-10 Release date: 2021-03-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2 Å) Cite: Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
5HWP	MvaS with acetylated Cys115 in complex with coenzyme A Descriptor: COENZYME A, GLYCEROL, Hydroxymethylglutaryl-CoA synthase, ... Authors: Bock, T, Kasten, J, Blankenfeldt, W. Deposit date: 2016-01-29 Release date: 2016-05-11 Last modified: 2016-07-13 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Crystal Structure of the HMG-CoA Synthase MvaS from the Gram-Negative Bacterium Myxococcus xanthus. Chembiochem, 17, 2016
7RGZ	Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside Descriptor: CHLORIDE ION, Galectin-3, methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside Authors: Collins, P.M, Kishor, C, Blanchard, H. Deposit date: 2021-07-16 Release date: 2022-07-13 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.485 Å) Cite: Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia. J.Med.Chem., 65, 2022
5U1X	Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist JNJ47965567 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide, ... Authors: Karasawa, A, Kawate, T. Deposit date: 2016-11-29 Release date: 2017-01-04 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (3.201 Å) Cite: Structural basis for subtype-specific inhibition of the P2X7 receptor. Elife, 5, 2016
6GMV	MamM CTD - Nickel form Descriptor: BETA-MERCAPTOETHANOL, MamM CTD - Nickel form, NICKEL (II) ION, ... Authors: Barber-Zucker, S, Zarivach, R. Deposit date: 2018-05-28 Release date: 2019-06-19 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.59 Å) Cite: MamM CTD - Nickel form To Be Published
8B5Q	Crystal Structure of P. aeruginosa WaaG in complex with UMP Descriptor: UDP-glucose:(Heptosyl) LPS alpha 1,3-glucosyltransferase WaaG, URIDINE-5'-MONOPHOSPHATE Authors: Scaletti, E, Gustafsson Westergren, R, Stenmark, P. Deposit date: 2022-09-24 Release date: 2023-10-04 Last modified: 2024-04-17 Method: X-RAY DIFFRACTION (2 Å) Cite: Structural and functional insights into the Pseudomonas aeruginosa glycosyltransferase WaaG and the implications for lipopolysaccharide biosynthesis. J.Biol.Chem., 299, 2023
5U6T	The crystal structure of 4-ethoxybenzoate-bound CYP199A4 Descriptor: 4-ethoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Coleman, T, Bruning, J.B, Bell, S.G. Deposit date: 2016-12-08 Release date: 2018-06-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.935 Å) Cite: Cytochrome P450 CYP199A4 from Rhodopseudomonas palustris Catalyzes Heteroatom Dealkylations, Sulfoxidation, and Amide and Cyclic Hemiacetal Formation Acs Catalysis, 8, 2018
6R5T	The crystal structure of Glycoside Hydrolase BglX inactive mutant D286N from P. aeruginosa in complex with lactose Descriptor: DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, Periplasmic beta-glucosidase, ... Authors: Batuecas, M.T, Hermoso, J.A. Deposit date: 2019-03-25 Release date: 2020-04-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Catalytic Cycle of Glycoside Hydrolase BglX fromPseudomonas aeruginosaand Its Implications for Biofilm Formation. Acs Chem.Biol., 15, 2020
7RH3	Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-chloro)-benzoyl-3-O-toluoyl-b-D-talopyranoside Descriptor: CHLORIDE ION, Galectin-3, methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside Authors: Collins, P.M, Kishor, C, Blanchard, H. Deposit date: 2021-07-16 Release date: 2022-07-13 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia. J.Med.Chem., 65, 2022
6R5U	The crystal structure of Glycoside Hydrolase BglX inactive mutant from P. aeruginosa in complex with laminaritriose Descriptor: MAGNESIUM ION, Periplasmic beta-glucosidase, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, ... Authors: Batuecas, M.T, Hermoso, J.A. Deposit date: 2019-03-25 Release date: 2020-04-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Catalytic Cycle of Glycoside Hydrolase BglX fromPseudomonas aeruginosaand Its Implications for Biofilm Formation. Acs Chem.Biol., 15, 2020

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