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8AD4
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BU of 8ad4 by Molmil
X-ray structure of NqrF(129-408)of Vibrio cholerae in complex with NADH
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, Na(+)-translocating NADH-quinone reductase subunit F, ...
Authors:Fritz, G.
Deposit date:2022-07-07
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Nat.Struct.Mol.Biol., 30, 2023
8EWL
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BU of 8ewl by Molmil
Crystal structure of CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
Authors:Sevrioukova, I.F.
Deposit date:2022-10-24
Release date:2023-02-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
8YVP
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BU of 8yvp by Molmil
canine immunoproteasome 20S subunit in complex with compound 1
Descriptor: Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ...
Authors:Kashima, A, Arai, Y.
Deposit date:2024-03-29
Release date:2024-07-31
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Optimization of alpha-amido boronic acids via cryo-electron microscopy analysis: Discovery of a novel highly selective immunoproteasome subunit LMP7 ( beta 5i)/LMP2 ( beta 1i) dual inhibitor.
Bioorg.Med.Chem., 109, 2024
8AD5
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BU of 8ad5 by Molmil
X-ray structure of NqrF(129-408)of Vibrio cholerae variant F406A
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, Na(+)-translocating NADH-quinone reductase subunit F, ...
Authors:Fritz, G.
Deposit date:2022-07-07
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Nat.Struct.Mol.Biol., 30, 2023
8ZLY
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BU of 8zly by Molmil
Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate and UDP
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ...
Authors:Nakashima, R, Taguchi, A.
Deposit date:2024-05-21
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural Basis of Nucleotide Selectivity in Pyruvate Kinase.
J.Mol.Biol., 436, 2024
8YVG
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BU of 8yvg by Molmil
canine immunoproteasome 20S subunit in complex with compound 1
Descriptor: Proteasome subunit alpha type, Proteasome subunit beta, Proteasome subunit beta type-8, ...
Authors:Kashima, A, Arai, Y.
Deposit date:2024-03-28
Release date:2024-07-31
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (2 Å)
Cite:Optimization of alpha-amido boronic acids via cryo-electron microscopy analysis: Discovery of a novel highly selective immunoproteasome subunit LMP7 ( beta 5i)/LMP2 ( beta 1i) dual inhibitor.
Bioorg.Med.Chem., 109, 2024
9BY6
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BU of 9by6 by Molmil
Crystal structure of the kinase domain of EGFR soaked with non-covalent osimertinib
Descriptor: 1,3-PROPANDIOL, Epidermal growth factor receptor, ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
Authors:Ashtekar, K.D, Stayrook, S.E, Lemmon, M.A.
Deposit date:2024-05-23
Release date:2025-05-28
Last modified:2025-10-01
Method:X-RAY DIFFRACTION (2.551 Å)
Cite:Comprehensive characterization of EGFR-tyrosine kinase inhibitor interactions probed by hydrogen-deuterium exchange and mass spectrometry (HDX-MS)
To Be Published
8T5S
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BU of 8t5s by Molmil
Cryo-EM structure of DRH-1 helicase and C-terminal domain bound to dsRNA
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Dicer-related helicase, MAGNESIUM ION, ...
Authors:Consalvo, C.D, Donelick, H.M, Shen, P.S, Bass, B.L.
Deposit date:2023-06-14
Release date:2024-05-15
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Caenorhabditis elegans Dicer acts with the RIG-I-like helicase DRH-1 and RDE-4 to cleave dsRNA.
Elife, 13, 2024
6YGN
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BU of 6ygn by Molmil
Titin kinase and its flanking domains
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Titin
Authors:Fleming, J.R, Franke, B, Bogomolovas, J, Mayans, O.
Deposit date:2020-03-27
Release date:2021-04-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Titin kinase ubiquitination aligns autophagy receptors with mechanical signals in the sarcomere.
Embo Rep., 22, 2021
8HFJ
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BU of 8hfj by Molmil
Crystal Structure of CbAR mutant (H162F) in complex with NADP+ and a bulky 1,3-cyclodiketone
Descriptor: 2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Versicolorin reductase
Authors:Hou, X.D, Yin, D.J, Rao, Y.J.
Deposit date:2022-11-10
Release date:2023-06-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.
Nat Commun, 14, 2023
5NOB
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BU of 5nob by Molmil
Crystal structure of human tankyrase 2 in complex with OD336
Descriptor: 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile, Tankyrase-2, ZINC ION
Authors:Ignatev, A, Lehtio, L.
Deposit date:2017-04-11
Release date:2017-11-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of a Novel Series of Tankyrase Inhibitors by a Hybridization Approach.
J. Med. Chem., 60, 2017
7AJA
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BU of 7aja by Molmil
Structure of DYRK1A in complex with compound 28
Descriptor: 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-28
Release date:2021-05-26
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
6EE9
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BU of 6ee9 by Molmil
Cytokine-like Peptide Stress-response Peptide-1 from Manduca Sexta
Descriptor: Stress-response Peptide-1
Authors:Schrag, L.
Deposit date:2018-08-13
Release date:2019-08-21
Last modified:2024-10-23
Method:SOLUTION NMR
Cite:NMR Solution Structure and Expression Profile of Stress Response Peptide-1: A Cytokine from Manduca sexta
To be published
6HDK
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BU of 6hdk by Molmil
R49A variant of beta-phosphoglucomutase from Lactococcus lactis complexed with aluminium tetrafluoride and beta-G6P to 1.2 A.
Descriptor: 1,2-ETHANEDIOL, 6-O-phosphono-beta-D-glucopyranose, Beta-phosphoglucomutase, ...
Authors:Robertson, A.J, Bisson, C, Waltho, J.P.
Deposit date:2018-08-17
Release date:2020-08-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Transition state of phospho-enzyme hydrolysis in beta-phosphoglucomutase.
To Be Published
7MCM
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BU of 7mcm by Molmil
Crystal Structure of Enoyl-CoA hydratase from Mycolicibacterium smegmatis
Descriptor: 1,2-ETHANEDIOL, Enoyl-CoA hydratase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2021-04-02
Release date:2021-04-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal Structure of Enoyl-CoA hydratase from Mycolicibacterium smegmatis
to be published
6Q60
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BU of 6q60 by Molmil
Structure of GluA2 ligand-binding domain (S1S2J) in complex with the agonist (S)-2-Amino-3-(2-methyl-5-hydroxy-2H-1,2,3-triazol-4-yl)propanoic acid at 1.55 A resolution
Descriptor: (2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid, CHLORIDE ION, GLYCEROL, ...
Authors:Moellerud, S, Temperini, P, Kastrup, J.S.
Deposit date:2018-12-10
Release date:2019-04-17
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.
J.Med.Chem., 62, 2019
7AKR
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BU of 7akr by Molmil
Human ADP-ribosylserine hydrolase ARH3 mutant E41A in complex with ADP-ribose dimer
Descriptor: 1,2-ETHANEDIOL, ADP-ribose glycohydrolase ARH3, CHLORIDE ION, ...
Authors:Ariza, A.
Deposit date:2020-10-02
Release date:2021-06-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal.
Nat Commun, 12, 2021
7AKS
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BU of 7aks by Molmil
Human ADP-ribosylserine hydrolase ARH3 mutant E41A in complex with H2B-S7-mar peptide
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADP-ribose glycohydrolase ARH3, ...
Authors:Ariza, A.
Deposit date:2020-10-02
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal.
Nat Commun, 12, 2021
8WYP
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BU of 8wyp by Molmil
High Resolution Crystal Structure of Brd4 BD-1 in Complex with a Novel Inhibitor Precursor
Descriptor: 3-bromanylimidazo[1,2-a]pyridin-6-amine, Bromodomain-containing protein 4
Authors:Liu, B, Ma, X.
Deposit date:2023-10-31
Release date:2024-05-22
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:High resolution crystal structure of BRD4-BD1 in complex with a novel inhibitor precursor.
Biochem.Biophys.Res.Commun., 690, 2024
5X8M
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BU of 5x8m by Molmil
PD-L1 in complex with durvalumab
Descriptor: Programmed cell death 1 ligand 1, durvalumab heavy chain, durvalumab light chain
Authors:Heo, Y.S, Lee, H.T.
Deposit date:2017-03-03
Release date:2017-08-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.661 Å)
Cite:Molecular mechanism of PD-1/PD-L1 blockade via anti-PD-L1 antibodies atezolizumab and durvalumab
Sci Rep, 7, 2017
8WTQ
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BU of 8wtq by Molmil
HUMAN SQUALENE SYNTHASE IN COMPLEX WITH {1-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6-oxo-6,7,10,11-tetrahydro-5H,9H,13H-12-oxa-5,8-diaza-benzocycloundecene-8-carbonyl]-piperidin-4-yl}-acetic acid
Descriptor: 2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid, PHOSPHATE ION, Squalene synthase
Authors:Suzuki, M, Haginoya, N, Suzuki, M, Ishigai, Y, Terayama, K, Kanda, A, Sugita, K.
Deposit date:2023-10-19
Release date:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Novel 11-Membered Templates as Squalene Synthase Inhibitors.
J.Med.Chem., 67, 2024
7QNT
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BU of 7qnt by Molmil
TarM(Se) native
Descriptor: 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Guo, Y, Stehle, T.
Deposit date:2021-12-22
Release date:2023-05-10
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (3.21 Å)
Cite:Invasive Staphylococcus epidermidis uses a unique processive wall teichoic acid glycosyltransferase to evade immune recognition.
Sci Adv, 9, 2023
9FTT
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BU of 9ftt by Molmil
Cryo-EM structure of the type 1 pilus rod as part of the FimA-bound usher complex (FimDHGFAnC)
Descriptor: Type-1 fimbrial protein, A chain
Authors:Bachmann, P, Afanasyev, P, Boehringer, D, Glockshuber, R.
Deposit date:2024-06-25
Release date:2025-06-04
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Cryo-EM structure of the type 1 pilus rod as part of the FimA-bound usher complex (FimDHGFAnC)
To Be Published
5NDF
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BU of 5ndf by Molmil
Small-molecule inhibition of ppGalNAc-Ts selectively reduces mucin-type O-glycosylation
Descriptor: 1,2-ETHANEDIOL, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, MANGANESE (II) ION, ...
Authors:Hurtado-Guerrero, R, De las Rivas, M.
Deposit date:2017-03-08
Release date:2017-11-01
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The small molecule luteolin inhibits N-acetyl-alpha-galactosaminyltransferases and reduces mucin-type O-glycosylation of amyloid precursor protein.
J. Biol. Chem., 292, 2017
6O3R
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BU of 6o3r by Molmil
Crystal Structure of NDM-1 D199N with Compound 7
Descriptor: Carbapenem Hydrolyzing Class B Metallo beta lactamase NDM-1, ZINC ION, [(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Authors:Akhtar, A, Chen, Y.
Deposit date:2019-02-27
Release date:2019-09-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019

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