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8URT
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BU of 8urt by Molmil
Cholinephosphotransferase in complex with selective inhibitor chelerythrine
Descriptor: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, Cholinephosphotransferase 1, ...
Authors:Roberts, J.R, Maeda, S, Ohi, M.D.
Deposit date:2023-10-26
Release date:2024-10-30
Last modified:2025-01-15
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis for catalysis and selectivity of phospholipid synthesis by eukaryotic choline-phosphotransferase.
Nat Commun, 16, 2025
7ZHY
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BU of 7zhy by Molmil
Leishmania donovani Glucose 6-Phosphate Dehydrogenase C138S mutant complexed with NADP(H)
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Glucose-6-phosphate 1-dehydrogenase, ...
Authors:Fritz-Wolf, K, Berneburg, I.
Deposit date:2022-04-07
Release date:2022-12-14
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain.
Commun Biol, 5, 2022
7CRM
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BU of 7crm by Molmil
Aminoglycoside 2'-N-acetyltransferase from Mycolicibacterium smegmatis-APO Structure
Descriptor: 1,2-ETHANEDIOL, Aminoglycoside 2'-N-acetyltransferase
Authors:Jeong, C.S, Hwang, J, Do, H, Lee, J.H.
Deposit date:2020-08-13
Release date:2021-06-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.487 Å)
Cite:Structural and biochemical analyses of an aminoglycoside 2'-N-acetyltransferase from Mycolicibacterium smegmatis.
Sci Rep, 10, 2020
7ZHU
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BU of 7zhu by Molmil
Leishmania donovani Glucose 6-Phosphate Dehydrogenase complexed with NADP(H)
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Glucose-6-phosphate 1-dehydrogenase, ...
Authors:Fritz-Wolf, K, Berneburg, I.
Deposit date:2022-04-07
Release date:2022-12-14
Last modified:2025-10-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain.
Commun Biol, 5, 2022
8QEZ
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BU of 8qez by Molmil
Crystal structure of the AMPA receptor GluA2-L504Y-N775S ligand binding domain in complex with L-glutamate and positive allosteric modulator BPAM395 at 1.55A resolution
Descriptor: 6-chloranyl-4-cyclopropyl-2,3-dihydrothieno[3,2-e][1,2,4]thiadiazine 1,1-dioxide, ACETATE ION, CACODYLATE ION, ...
Authors:Dorosz, J, Laulumaa, S, Frydenvang, K, Kastrup, J.S.
Deposit date:2023-09-01
Release date:2023-12-27
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring thienothiadiazine dioxides as isosteric analogues of benzo- and pyridothiadiazine dioxides in the search of new AMPA and kainate receptor positive allosteric modulators.
Eur.J.Med.Chem., 264, 2023
7ZHW
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BU of 7zhw by Molmil
Leishmania donovani Glucose 6-Phosphate Dehydrogenase complexed with NADP(H) and Glucose 6-Phosphate
Descriptor: 1,2-ETHANEDIOL, 6-O-phosphono-beta-D-glucopyranose, Glucose-6-phosphate 1-dehydrogenase, ...
Authors:Fritz-Wolf, K, Berneburg, I.
Deposit date:2022-04-07
Release date:2022-12-14
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain.
Commun Biol, 5, 2022
5I9U
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BU of 5i9u by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.889 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
6Q2T
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BU of 6q2t by Molmil
Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Descriptor: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Lanosterol 14-alpha demethylase, N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, ...
Authors:Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
Deposit date:2019-08-08
Release date:2019-11-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.
J.Med.Chem., 62, 2019
7ZNV
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BU of 7znv by Molmil
Artificial Unspecific Peroxygenase expressed in Pichia pastoris at 1.21 Angstrom resolution
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ...
Authors:Robinson, W.X.Q, Mielke, T, Grogan, G.
Deposit date:2022-04-22
Release date:2023-03-01
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Comparing the Catalytic and Structural Characteristics of a 'Short' Unspecific Peroxygenase (UPO) Expressed in Pichia pastoris and Escherichia coli.
Chembiochem, 24, 2023
9BK2
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BU of 9bk2 by Molmil
Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form)
Descriptor: (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ...
Authors:Lovell, S, Cooper, A, Battaile, K.P, Sharma, H.
Deposit date:2024-04-26
Release date:2024-07-10
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Eur.J.Med.Chem., 275, 2024
8XZZ
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BU of 8xzz by Molmil
Structure of a xylanase Xyl-1 M4 E175A in complex with xylobiose
Descriptor: Endo-1,4-beta-xylanase, ZINC ION, beta-D-xylopyranose, ...
Authors:Xiang, W.L, Huang, J.-W, Yang, Y, Chen, C.-C, Guo, R.-T.
Deposit date:2024-01-21
Release date:2024-11-27
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Unleashing the Power of Evolution in Xylanase Engineering: Investigating the Role of Distal Mutation Regulation.
J.Agric.Food Chem., 72, 2024
5MR3
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BU of 5mr3 by Molmil
Crystal structure of red abalone egg VERL repeat 2 with linker in complex with sperm lysin at 1.8 A resolution
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Egg-lysin, ...
Authors:Nishimura, K, Raj, I, Sadat Al-Hosseini, H, De Sanctis, D, Jovine, L.
Deposit date:2016-12-21
Release date:2017-06-14
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis of Egg Coat-Sperm Recognition at Fertilization.
Cell, 169, 2017
8VQQ
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BU of 8vqq by Molmil
Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6S
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, Hemagglutinin HA2 chain, ...
Authors:Lin, T.H, Zhu, Y, Wilson, I.A.
Deposit date:2024-01-19
Release date:2024-06-05
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
9C10
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BU of 9c10 by Molmil
AMG 193, a clinical stage MTA-cooperative PRMT5 inhibitor, drives anti-tumor activity preclinically and in patients with MTAP-deleted cancers
Descriptor: (4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl){(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl}methanone, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DIMETHYL SULFOXIDE, ...
Authors:Ghimire-Rijal, S, Mukund, S.
Deposit date:2024-05-28
Release date:2024-10-02
Last modified:2025-01-22
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:AMG 193, a Clinical Stage MTA-Cooperative PRMT5 Inhibitor, Drives Antitumor Activity Preclinically and in Patients with MTAP-Deleted Cancers.
Cancer Discov, 15, 2025
8VQL
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BU of 8vql by Molmil
Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6S prime
Descriptor: (S~1~S,3S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Lin, T.H, Zhu, Y, Wilson, I.A.
Deposit date:2024-01-18
Release date:2024-06-05
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
7LXL
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BU of 7lxl by Molmil
Crystal structure of human CYP3A4 bound to the testosterone dimer
Descriptor: 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
Authors:Sevrioukova, I.F.
Deposit date:2021-03-04
Release date:2021-04-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4.
Eur.J.Med.Chem., 220, 2021
6SFE
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BU of 6sfe by Molmil
CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 7
Descriptor: (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Sanz-Gaitero, M, Lence, E, Maneiro, M, Thompson, R, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2019-08-01
Release date:2020-04-15
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Chemistry, 26, 2020
5IXY
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BU of 5ixy by Molmil
Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
Descriptor: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Chen, Z, Eigenbrot, C.
Deposit date:2016-03-23
Release date:2016-09-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
6GMU
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BU of 6gmu by Molmil
Serum paraoxonase-1 by directed evolution with the L69G/H134R/F222S/T332S mutations
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Ben-David, M, Sussman, J.L, Tawfik, D.S.
Deposit date:2018-05-28
Release date:2019-04-17
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Enzyme Evolution: An Epistatic Ratchet versus a Smooth Reversible Transition.
Mol.Biol.Evol., 37, 2020
5K30
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BU of 5k30 by Molmil
Crystal structure of methionine gamma-lyase from Citrobacter freundii modified by S-Ethyl-L-cysteine sulfoxide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Methionine gamma-lyase, ...
Authors:Revtovich, S.V, Nikulin, A.D, Morozova, E.A, Demidkina, T.V.
Deposit date:2016-05-19
Release date:2017-07-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Sulfoxides of sulfur-containing amino acids are suicide substrates of Citrobacter freundii methionine gamma-lyase. Structural bases of the enzyme inactivation.
Biochimie, 168, 2020
7X12
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BU of 7x12 by Molmil
Crystal structure of ME1 in complex with NADPH
Descriptor: MANGANESE (II) ION, NADP-dependent malic enzyme, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Amano, Y.
Deposit date:2022-02-22
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery and Characterization of a Novel Allosteric Small-Molecule Inhibitor of NADP + -Dependent Malic Enzyme 1.
Biochemistry, 61, 2022
6DQ0
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BU of 6dq0 by Molmil
sfGFP D133 mutated to 4-nitro-L-phenylalanine
Descriptor: 1,2-ETHANEDIOL, SODIUM ION, superfolder green fluorescent protein
Authors:Phillips-Piro, C.M, Maurici, N, Lee, B.
Deposit date:2018-06-10
Release date:2018-10-17
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.048 Å)
Cite:Crystal structures of green fluorescent protein with the unnatural amino acid 4-nitro-L-phenylalanine.
Acta Crystallogr F Struct Biol Commun, 74, 2018
6Q6F
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BU of 6q6f by Molmil
Crystal structure of IDH1 R132H in complex with HMS101
Descriptor: (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine, Isocitrate dehydrogenase [NADP] cytoplasmic
Authors:Chaturvedi, A, Goparaju, R, Gupta, C, Kluenemann, T, Araujo Cruz, M.M, Kloos, A, Goerlich, K, Schottmann, R, Struys, E.A, Ganser, A, Preller, M, Heuser, M.
Deposit date:2018-12-10
Release date:2019-10-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:In vivo efficacy of mutant IDH1 inhibitor HMS-101 and structural resolution of distinct binding site.
Leukemia, 34, 2020
8XYG
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BU of 8xyg by Molmil
Crystal structure of SARS-CoV-2 BQ.1.1 RBD and human ACE2
Descriptor: Processed angiotensin-converting enzyme 2, Spike protein S1
Authors:Lan, J, Wang, C.H.
Deposit date:2024-01-19
Release date:2025-01-22
Last modified:2025-04-16
Method:X-RAY DIFFRACTION (3.64 Å)
Cite:Receptor binding mechanism and immune evasion capacity of SARS-CoV-2 BQ.1.1 lineage.
Virology, 600, 2024
9F64
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BU of 9f64 by Molmil
Crystal structure of thiol peroxidase mutant (C94A) in complex with Metro* (H. pylori
Descriptor: 1,2-ETHANEDIOL, 2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol, SODIUM ION, ...
Authors:Fiedler, M.K, Gong, R, Fuchs, S, Rox, K, Friedrich, V, Pfeiffer, D, Reinhardt, T, Mibus, C, Huber, M, Hess, C, Mejias-Luque, R, Gerhard, M, Groll, M, Sieber, S.A.
Deposit date:2024-04-30
Release date:2025-05-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:5-Nitroimidazole ethers boost anti-Helicobacter pylori activity via a dual mode of action and effectively eradicate infections in vivo
to be published

243083

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