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4ZW3
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BU of 4zw3 by Molmil
X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 9b
Descriptor: GLYCEROL, M1 family aminopeptidase, MAGNESIUM ION, ...
Authors:Drinkwater, N, McGowan, S.
Deposit date:2015-05-19
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Eur.J.Med.Chem., 110, 2016
6XHU
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BU of 6xhu by Molmil
Room temperature X-ray crystallography reveals oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: Insights for enzyme mechanism and drug design
Descriptor: 3C-like proteinase
Authors:Kneller, D.W, Coates, L, Kovalevsky, A.
Deposit date:2020-06-19
Release date:2020-07-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug design.
Iucrj, 7, 2020
4PDE
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BU of 4pde by Molmil
Crystal structure of FdhD in complex with GDP
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Protein FdhD
Authors:Arnoux, P, Walburger, A, Magalon, A, Pignol, D.
Deposit date:2014-04-18
Release date:2015-05-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Sulphur shuttling across a chaperone during molybdenum cofactor maturation.
Nat Commun, 6, 2015
6XIW
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BU of 6xiw by Molmil
Cryo-EM structure of the sodium leak channel NALCN-FAM155A complex
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kschonsak, M, Chua, H.C, Noland, C.L, Weidling, C, Clairfeuille, T, Bahlke, O.O, Ameen, A.O, Li, Z.R, Arthur, C.P, Ciferri, C, Pless, S.A, Payandeh, J.
Deposit date:2020-06-22
Release date:2020-07-29
Last modified:2020-11-25
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structure of the human sodium leak channel NALCN.
Nature, 587, 2020
4ZX4
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BU of 4zx4 by Molmil
X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 10o
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ...
Authors:Drinkwater, N, McGowan, S.
Deposit date:2015-05-20
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Eur.J.Med.Chem., 110, 2016
6XYO
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BU of 6xyo by Molmil
Multiple system atrophy Type I alpha-synuclein filament
Descriptor: Alpha-synuclein
Authors:Schweighauser, M, Shi, Y, Tarutani, A, Kametani, F, Murzin, A.G, Ghetti, B, Matsubara, T, Tomita, T, Ando, T, Hasegawa, K, Murayama, S, Yoshida, M, Hasegawa, M, Scheres, S.H.W, Goedert, M.
Deposit date:2020-01-30
Release date:2020-02-12
Last modified:2024-05-22
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Structures of alpha-synuclein filaments from multiple system atrophy.
Nature, 585, 2020
6DVW
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BU of 6dvw by Molmil
Cryo-EM structure of mouse TRPV3
Descriptor: Transient receptor potential cation channel subfamily V member 3
Authors:Singh, A.K, McGoldrick, L.L, Sobolevsky, A.I.
Deposit date:2018-06-25
Release date:2018-09-05
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:Structure and gating mechanism of the transient receptor potential channel TRPV3.
Nat. Struct. Mol. Biol., 25, 2018
8CRH
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BU of 8crh by Molmil
Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and cycloguanil
Descriptor: 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Kirkman, T.J, Dias, M.V.B.
Deposit date:2023-03-08
Release date:2023-08-02
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris.
Acta Crystallogr D Struct Biol, 79, 2023
4PK6
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BU of 4pk6 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with imidazothiazole derivative
Descriptor: Indoleamine 2,3-dioxygenase 1, N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide, PROTOPORPHYRIN IX CONTAINING FE
Authors:Kohno, T, Tojo, S, Ishii, T, Kamioka, S.
Deposit date:2014-05-13
Release date:2014-09-03
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:Crystal Structures and Structure-Activity Relationships of Imidazothiazole Derivatives as IDO1 Inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PLD
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BU of 4pld by Molmil
Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, in its apo State Bound to a Fragment of Human TIF-2
Descriptor: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2
Authors:Musille, P.M, Ortlund, E.A.
Deposit date:2014-05-16
Release date:2015-12-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Unexpected Allosteric Network Contributes to LRH-1 Co-regulator Selectivity.
J.Biol.Chem., 291, 2016
7YXF
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BU of 7yxf by Molmil
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Descriptor: 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ...
Authors:Snee, M, Katariya, M, Levy, C, Leys, D.
Deposit date:2022-02-16
Release date:2023-03-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
4PP9
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BU of 4pp9 by Molmil
ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE)
Descriptor: N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:Eigenbrot, C, Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4ZX8
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BU of 4zx8 by Molmil
X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 9b
Descriptor: CARBONATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Drinkwater, N, McGowan, S.
Deposit date:2015-05-20
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Eur.J.Med.Chem., 110, 2016
6E06
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BU of 6e06 by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine triphosphate solved by precipitant-ligand exchange (crystals grown in citrate precipitant)
Descriptor: ATP-dependent dethiobiotin synthetase BioD, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION
Authors:Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
Deposit date:2018-07-06
Release date:2018-10-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase.
Acta Crystallogr D Struct Biol, 74, 2018
5AA5
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BU of 5aa5 by Molmil
Actinobacterial-type NiFe-hydrogenase from Ralstonia eutropha H16 at 2.85 Angstrom resolution
Descriptor: IRON/SULFUR CLUSTER, MALONIC ACID, NIFE-HYDROGENASE LARGE SUBUNIT, ...
Authors:Schaefer, C, Bommer, M, Hennig, S, Jeoung, J.H, Dobbek, H, Lenz, O.
Deposit date:2015-07-23
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.497 Å)
Cite:Structure of an Actinobacterial-Type [Nife]-Hydrogenase Reveals Insight Into O2-Tolerant H2 Oxidation.
Structure, 24, 2016
6E0B
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BU of 6e0b by Molmil
Plasmodium falciparum dihydroorotate dehydrogenase C276F mutant bound with triazolopyrimidine-based inhibitor DSM1
Descriptor: 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Tomchick, D.R, Phillips, M.A, Deng, X.
Deposit date:2018-07-06
Release date:2018-11-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.099 Å)
Cite:Identification and Mechanistic Understanding of Dihydroorotate Dehydrogenase Point Mutations in Plasmodium falciparum that Confer in Vitro Resistance to the Clinical Candidate DSM265.
ACS Infect Dis, 5, 2019
6XXO
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BU of 6xxo by Molmil
Crystal structure of NB8, a nanobody targeting prostate specific membrane antigen
Descriptor: NB_8
Authors:Shahar, A, Rosenfeld, L, Papo, N.
Deposit date:2020-01-28
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Nanobodies Targeting Prostate-Specific Membrane Antigen for the Imaging and Therapy of Prostate Cancer.
J.Med.Chem., 63, 2020
6XXP
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BU of 6xxp by Molmil
Crystal structure of NB37, a nanobody targeting prostate specific membrane antigen
Descriptor: NB_37
Authors:Shahar, A, Rosenfeld, L, Papo, N.
Deposit date:2020-01-28
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Nanobodies Targeting Prostate-Specific Membrane Antigen for the Imaging and Therapy of Prostate Cancer.
J.Med.Chem., 63, 2020
4P6W
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BU of 4p6w by Molmil
Crystal Structure of mometasone furoate-bound glucocorticoid receptor ligand binding domain
Descriptor: Glucocorticoid receptor, MOMETASONE FUROATE, Nuclear receptor coactivator 2
Authors:He, Y, Zhou, X.E, Tolbert, W.D, Powell, K, Melcher, K, Xu, H.E.
Deposit date:2014-03-25
Release date:2014-04-16
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:Structures and mechanism for the design of highly potent glucocorticoids.
Cell Res., 24, 2014
5AFO
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BU of 5afo by Molmil
Long Polar Fimbriae adhesin LpfD from the adherent invasive E. coli strain LF82
Descriptor: FIMBRIAE, GLYCEROL
Authors:Coppens, F, Iyyathurai, J, Remaut, H.
Deposit date:2015-01-23
Release date:2015-08-05
Last modified:2015-08-19
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structural and Adhesive Properties of the Long Polar Fimbriae Protein Lpfd from Adherent-Invasive Escherichia Coli.
Acta Crystallogr.,Sect.D, 71, 2015
4PA0
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BU of 4pa0 by Molmil
Omecamtiv Mercarbil binding site on the Human Beta-Cardiac Myosin Motor Domain
Descriptor: GLYCEROL, Myosin-7,Green fluorescent protein, methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate
Authors:Winkelmann, D.A, Miller, M.T, Stock, A.M.
Deposit date:2014-04-06
Release date:2015-07-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural basis for drug-induced allosteric changes to human beta-cardiac myosin motor activity.
Nat Commun, 6, 2015
8BZS
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BU of 8bzs by Molmil
The crystal structure of glycogen phosphorylase in complex with baicalein
Descriptor: 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one, Glycogen phosphorylase, muscle form, ...
Authors:Koulas, S.M, Mathomes, R, Hayes, J.M, Leonidas, D.D.
Deposit date:2022-12-15
Release date:2023-09-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Multidisciplinary docking, kinetics and X-ray crystallography studies of baicalein acting as a glycogen phosphorylase inhibitor and determination of its' potential against glioblastoma in cellular models.
Chem.Biol.Interact., 382, 2023
5AGS
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BU of 5ags by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct 3-(Aminomethyl)-4-bromo-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Descriptor: 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE, LEUCYL-TRNA SYNTHETASE, METHIONINE
Authors:Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
Deposit date:2015-02-03
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
6XYP
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BU of 6xyp by Molmil
Multiple system atrophy Type II-1 alpha-synuclein filament
Descriptor: Alpha-synuclein
Authors:Schweighauser, M, Shi, Y, Tarutani, A, Kametani, F, Murzin, A.G, Ghetti, B, Matsubara, T, Tomita, T, Ando, T, Hasegawa, K, Murayama, S, Yoshida, M, Hasegawa, M, Scheres, S.H.W, Goedert, M.
Deposit date:2020-01-30
Release date:2020-02-12
Last modified:2024-05-22
Method:ELECTRON MICROSCOPY (3.29 Å)
Cite:Structures of alpha-synuclein filaments from multiple system atrophy.
Nature, 585, 2020
8C9X
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BU of 8c9x by Molmil
human alpha7 nicotinic receptor in complex with the C4 nanobody
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody C4, ...
Authors:Prevost, M.S, Barilone, N, Dejean de la Batie, G, Pons, S, Ayme, G, England, P, Gielen, M, Bontems, F, Pehau-Arnaudet, G, Maskos, U, Lafaye, P, Corringer, P.-J.
Deposit date:2023-01-23
Release date:2023-10-11
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:An original potentiating mechanism revealed by the cryo-EM structures of the human alpha 7 nicotinic receptor in complex with nanobodies.
Nat Commun, 14, 2023

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数据于2024-07-17公开中

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