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7YTV
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BU of 7ytv by Molmil
Crystal structure of Aspergillus fumigatus Thioredoxin reductase in complex with auranofin
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase
Authors:Lin, W.
Deposit date:2022-08-16
Release date:2023-06-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.866 Å)
Cite:In vitro antifungal and antibiofilm activities of auranofin against itraconazole-resistant Aspergillus fumigatus.
J Mycol Med, 33, 2023
5GPI
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BU of 5gpi by Molmil
Crystal Structures of Unlinked NS2B-NS3 Protease from Zika Virus and Its Complex with a Reverse Peptide Inhibitor
Descriptor: NS2B cofactor, NS3 protease
Authors:Phoo, W.W, Zhang, Z.Z.
Deposit date:2016-08-02
Release date:2016-12-14
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.578 Å)
Cite:Crystal structure of unlinked NS2B-NS3 protease from Zika virus
Science, 354, 2016
6ML4
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BU of 6ml4 by Molmil
BTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 3)
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ...
Authors:Horton, J.R, Cheng, X, Ren, R.
Deposit date:2018-09-26
Release date:2019-07-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.482 Å)
Cite:Structural basis of specific DNA binding by the transcription factor ZBTB24.
Nucleic Acids Res., 47, 2019
8RZD
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BU of 8rzd by Molmil
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9
Descriptor: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid, ...
Authors:Kalnins, G.
Deposit date:2024-02-12
Release date:2024-02-21
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
5C7E
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BU of 5c7e by Molmil
Crystal structure of the rice Topless related protein 2 (TPR2) N-terminal domain (1-209) in complex with Arabidopsis IAA10 peptide
Descriptor: ASPR2 protein, Auxin-responsive protein IAA10, ZINC ION
Authors:Ke, J, Ma, H, Gu, X, Brunzelle, J.S, Xu, H.E, Melcher, K.
Deposit date:2015-06-24
Release date:2015-08-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural basis for recognition of diverse transcriptional repressors by the TOPLESS family of corepressors.
Sci Adv, 1, 2015
7VWH
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BU of 7vwh by Molmil
human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic agonist JKPL39
Descriptor: (2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside
Authors:Oyama, T, Miyachi, H.
Deposit date:2021-11-10
Release date:2022-02-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of the ligand-binding domain of human peroxisome proliferator-activated receptor delta in complexes with phenylpropanoic acid derivatives and a pyridine carboxylic acid derivative.
Acta Crystallogr.,Sect.F, 78, 2022
8V9G
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BU of 8v9g by Molmil
GES-5-meropenem complex
Descriptor: (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, IODIDE ION, ...
Authors:Smith, C.A, Stewart, N.K, Vakulenko, S.B.
Deposit date:2023-12-08
Release date:2024-04-03
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Restricted Rotational Flexibility of the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the GES-5 Carbapenemase.
Acs Infect Dis., 10, 2024
8R7A
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BU of 8r7a by Molmil
Complex of rice blast (Magnaporthe oryzae) effector protein PWL2 with the HMA domain of OsHIPP43 from rice (Oryza sativa)
Descriptor: Os01g0507700 protein, Pwl2 protein
Authors:Zdrzalek, R, Banfield, M.J.
Deposit date:2023-11-24
Release date:2024-01-31
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bioengineering a plant NLR immune receptor with a robust binding interface toward a conserved fungal pathogen effector.
Proc.Natl.Acad.Sci.USA, 121, 2024
5GO5
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BU of 5go5 by Molmil
Structure of sortase E from Streptomyces avermitilis
Descriptor: GLYCINE, SULFATE ION, sortase
Authors:Das, S, Pawale, V.S, Dadireddy, V, Roy, R.P, Ramakumar, S.
Deposit date:2016-07-26
Release date:2017-03-15
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure and specificity of a new class of Ca2+-independent housekeeping sortase from Streptomyces avermitilis provide insights into its non-canonical substrate preference.
J. Biol. Chem., 292, 2017
5CLN
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BU of 5cln by Molmil
Crystal structure of a 4-oxalocrotonate tautomerase mutant at 2.7 Angstrom
Descriptor: 2-hydroxymuconate tautomerase
Authors:Thunnissen, A.M.W.H, Poddar, H.
Deposit date:2015-07-16
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Using mutability landscapes of a promiscuous tautomerase to guide the engineering of enantioselective Michaelases.
Nat Commun, 7, 2016
8UFT
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BU of 8uft by Molmil
Structure of human endothelial nitric oxide synthase P370N mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine
Descriptor: (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2023-10-04
Release date:2024-03-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
5UCT
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BU of 5uct by Molmil
Mycobacterium tuberculosis toxin MazF-mt6
Descriptor: Endoribonuclease MazF3, SULFATE ION
Authors:Hoffer, E.H, Dunham, C.M.
Deposit date:2016-12-22
Release date:2017-03-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The structure and function of Mycobacterium tuberculosis MazF-mt6 toxin provide insights into conserved features of MazF endonucleases.
J. Biol. Chem., 292, 2017
5C7Z
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BU of 5c7z by Molmil
AP2 Mu2 adaptin C-terminal domain complexed with integrin alpha-4 peptide
Descriptor: AP-2 complex subunit mu, Integrin alpha-4
Authors:Owen, D.J, Evans, P.R, Wilson, T.A.
Deposit date:2015-06-25
Release date:2016-07-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:AP2 Mu2 adaptin C-terminal domain complexed with integrin alpha-4 peptide
To Be Published
8V2Y
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BU of 8v2y by Molmil
Room temperature X-ray Crystal Structure of FMN-bound long-chain flavodoxin from Rhodopseudomonas palustris
Descriptor: FLAVIN MONONUCLEOTIDE, Flavodoxin
Authors:Ansari, A, Khan, S.A, Miller, A.F.
Deposit date:2023-11-24
Release date:2024-03-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Structure, dynamics, and redox reactivity of an all-purpose flavodoxin.
J.Biol.Chem., 300, 2024
6MNJ
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BU of 6mnj by Molmil
Hadza microbial sialidase Hz136
Descriptor: Hz136
Authors:Rees, S.D, Zaramela, L, Zengler, K, Chang, G.
Deposit date:2018-10-01
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Gut bacteria responding to dietary change encode sialidases that exhibit preference for red meat-associated carbohydrates.
Nat Microbiol, 4, 2019
8UKS
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BU of 8uks by Molmil
RNA polymerase II elongation complex with Fapy-dG lesion soaking with CTP before chemistry
Descriptor: CYTIDINE-5'-TRIPHOSPHATE, DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, ...
Authors:Hou, P, Oh, J, Wang, D.
Deposit date:2023-10-15
Release date:2024-04-24
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Molecular Mechanism of RNA Polymerase II Transcriptional Mutagenesis by the Epimerizable DNA Lesion, Fapy·dG.
J.Am.Chem.Soc., 146, 2024
7VWE
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BU of 7vwe by Molmil
Human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic partial agonist JK122
Descriptor: 5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside
Authors:Oyama, T, Miyachi, H.
Deposit date:2021-11-10
Release date:2022-02-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structures of the ligand-binding domain of human peroxisome proliferator-activated receptor delta in complexes with phenylpropanoic acid derivatives and a pyridine carboxylic acid derivative.
Acta Crystallogr.,Sect.F, 78, 2022
5UDV
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BU of 5udv by Molmil
LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase, in complex with iron
Descriptor: FE (III) ION, Lactate racemization operon protein LarE, PHOSPHATE ION, ...
Authors:Fellner, M, Desguin, B, Hausinger, R.P, Hu, J.
Deposit date:2016-12-28
Release date:2017-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.621 Å)
Cite:Structural insights into the catalytic mechanism of a sacrificial sulfur insertase of the N-type ATP pyrophosphatase family, LarE.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7NLJ
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BU of 7nlj by Molmil
Complex of rice blast (Magnaporthe oryzae) effector protein APikL2A with host target sHMA25 from Setaria italica
Descriptor: 1,2-ETHANEDIOL, APikL2A, sHMA25
Authors:Bentham, A.R, Banfield, M.J.
Deposit date:2021-02-22
Release date:2021-03-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A single amino acid polymorphism in a conserved effector of the multihost blast fungus pathogen expands host-target binding spectrum.
Plos Pathog., 17, 2021
7NMM
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BU of 7nmm by Molmil
Complex of rice blast (Magnaporthe oryzae) effector protein APikL2F with the host target sHMA94 from Setaria italica
Descriptor: 1,2-ETHANEDIOL, APikL2F, CHLORIDE ION, ...
Authors:Bentham, A.R, Banfield, M.J.
Deposit date:2021-02-23
Release date:2021-03-24
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A single amino acid polymorphism in a conserved effector of the multihost blast fungus pathogen expands host-target binding spectrum.
Plos Pathog., 17, 2021
8UFQ
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BU of 8ufq by Molmil
Structure of human neuronal nitric oxide synthase R354A/G357D/E597Q mutant heme domain obtained after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, Nitric oxide synthase 1, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2023-10-04
Release date:2024-03-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
5C9M
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BU of 5c9m by Molmil
The structure of oxidized rat cytochrome c (T28A) at 1.362 angstroms resolution.
Descriptor: Cytochrome c, somatic, HEME C, ...
Authors:Edwards, B.F.P, Mahapatra, G, Vaishnav, A.A, Brunzelle, J.S, Huttemann, M.
Deposit date:2015-06-28
Release date:2016-09-21
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.362 Å)
Cite:The structure of oxidized rat cytochrome c (T28A) at 1.362 angstroms resolution.
To Be Published
8OSD
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BU of 8osd by Molmil
Crystal structure of the titin domain Fn3-49
Descriptor: Titin
Authors:Nikoopour, R, Rees, M, Gautel, M.
Deposit date:2023-04-18
Release date:2023-08-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure determination and analysis of titin A-band fibronectin type III domains provides insights for disease-linked variants and protein oligomerisation.
J.Struct.Biol., 215, 2023
7VK0
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BU of 7vk0 by Molmil
Crystal Structure of SARS-CoV-2 Mpro at 2.10 A resolution-6
Descriptor: 3C-like proteinase
Authors:DeMirci, H, Cakilkaya, B.
Deposit date:2021-09-29
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography
Crystals, 11, 2021
8UQZ
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BU of 8uqz by Molmil
Round 18 Arylesterase Variant of Phosphotriesterase Bound to Gadolinium(III) Measured at 9.5 keV
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, GADOLINIUM ION, ...
Authors:Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J.
Deposit date:2023-10-25
Release date:2024-04-03
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase.
Acta Crystallogr D Struct Biol, 80, 2024

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PDB entries from 2024-10-30

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