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8TQD
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BU of 8tqd by Molmil
NF-Kappa-B1 Bound with a Covalent Inhibitor
分子名称: 1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide, Nuclear factor NF-kappa-B p105 subunit
著者Hilbert, B.J.
登録日2023-08-07
公開日2024-04-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献DrugMap: A quantitative pan-cancer analysis of cysteine ligandability.
Cell, 187, 2024
6GM6
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BU of 6gm6 by Molmil
[FeFe]-hydrogenase HydA1 from Chlamydomonas reinhardtii,variant E141Q
分子名称: CHLORIDE ION, Fe-hydrogenase, IRON/SULFUR CLUSTER, ...
著者Duan, J, Engelbrecht, V, Esselborn, J, Hofmann, E, Winkler, M, Happe, T.
登録日2018-05-24
公開日2018-11-07
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases.
Nat Commun, 9, 2018
6X2D
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BU of 6x2d by Molmil
Crystal Structure of DNase I Domain of Ribonuclease E from Vibrio cholerae
分子名称: IODIDE ION, Ribonuclease E
著者Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Wiersum, G, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-05-20
公開日2020-06-10
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal Structure of DNase I Domain of Ribonuclease E from Vibrio cholerae.
To Be Published
7R02
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BU of 7r02 by Molmil
Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino)propyl)-4-methyl-3-nitrobenzamide
分子名称: 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ...
著者Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
登録日2022-02-01
公開日2022-04-27
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
6H2Y
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BU of 6h2y by Molmil
human Fab 1E6 bound to fHbp variant 3 from Neisseria meningitidis serogroup B
分子名称: 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, DI(HYDROXYETHYL)ETHER, ...
著者Veggi, D, Bianchi, F, Cozzi, R, Malito, E, Bottomley, M.J.
登録日2018-07-17
公開日2019-08-14
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Cocrystal structure of meningococcal factor H binding protein variant 3 reveals a new crossprotective epitope recognized by human mAb 1E6.
Faseb J., 33, 2019
8GDJ
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BU of 8gdj by Molmil
Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-128
分子名称: (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Nguyen, D.N, Tolbert, W.D, Pazgier, M.
登録日2023-03-06
公開日2024-03-20
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-128
To Be Published
8GDK
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BU of 8gdk by Molmil
Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-151
分子名称: (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Tolbert, W.D, Nguyen, D.N, Pazgier, M.
登録日2023-03-06
公開日2024-03-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-151
To Be Published
7PUK
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BU of 7puk by Molmil
Crystal structure of Endoglycosidase E GH18 domain from Enterococcus faecalis in complex with Man5 product
分子名称: Beta-N-acetylhexosaminidase, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
著者Garcia-Alija, M, Du, J.J, Trastoy, B, Sundberg, E.J, Guerin, M.
登録日2021-09-30
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Mechanism of cooperative N-glycan processing by the multi-modular endoglycosidase EndoE.
Nat Commun, 13, 2022
6GN1
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BU of 6gn1 by Molmil
Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75
分子名称: CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide
著者Tesch, R, Becker, C, Mueller, M.P, Sant'Anna, C.M.R, Fraga, C.A.M, Rauh, D.
登録日2018-05-29
公開日2018-06-20
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献An Unusual Intramolecular Halogen Bond Guides Conformational Selection.
Angew. Chem. Int. Ed. Engl., 57, 2018
6GUT
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BU of 6gut by Molmil
CRYSTAL STRUCTURE OF NON-TYPEABLE HAEMOPHILUS INFLUENZAE PROTEIN E AND PILA EXPRESSED AS A SINGLE-CHAIN CHIMERIC PROTEIN
分子名称: 23S rRNA pseudouridine synthase D,PilA, ACETATE ION, GLYCEROL, ...
著者Somers, D.
登録日2018-06-19
公開日2019-05-29
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Design and Characterization of Protein E-PilA, a Candidate Fusion Antigen for Nontypeable Haemophilus influenzae Vaccine.
Infect.Immun., 87, 2019
6OHL
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BU of 6ohl by Molmil
Crystal structure of Fusobacterium nucleatum flavodoxin bound to flavin mononucleotide
分子名称: FLAVIN MONONUCLEOTIDE, Flavodoxin, GLYCEROL, ...
著者Kolesnikov, M, Murphy, M.E.P.
登録日2019-04-05
公開日2019-06-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural insight into the high reduction potentials observed for Fusobacterium nucleatum flavodoxin.
Protein Sci., 28, 2019
6H6K
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BU of 6h6k by Molmil
The structure of the FKR mutant of the archaeal translation initiation factor 2 gamma subunit in complex with GDPCP, obtained in the absence of magnesium salts in the crystallization solution.
分子名称: 1,2-ETHANEDIOL, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, SODIUM ION, ...
著者Nikonov, O, Kravchenko, O, Nevskaya, N, Stolboushkina, E, Gabdulkhakov, A, Garber, M, Nikonov, S.
登録日2018-07-27
公開日2019-04-17
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The third structural switch in the archaeal translation initiation factor 2 (aIF2) molecule and its possible role in the initiation of GTP hydrolysis and the removal of aIF2 from the ribosome.
Acta Crystallogr D Struct Biol, 75, 2019
8CO3
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BU of 8co3 by Molmil
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
分子名称: 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide, Carbonic anhydrase 12, ZINC ION
著者Leitans, J, Dvinskis, E, Tars, K.
登録日2023-02-26
公開日2023-12-13
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect.
J.Med.Chem., 66, 2023
8IXV
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BU of 8ixv by Molmil
Crystal structure of intracellular B30.2 domain of BTN3A in complex with 2Cl-HMBPP
分子名称: 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ...
著者Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T.
登録日2023-04-03
公開日2023-09-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
6WUA
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BU of 6wua by Molmil
30S subunit (head) of 70S Ribosome Enterococcus faecalis MultiBody refinement
分子名称: 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S13, ...
著者Jogl, G, Khayat, R.
登録日2020-05-04
公開日2020-11-04
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Cryo-electron microscopy structure of the 70S ribosome from Enterococcus faecalis.
Sci Rep, 10, 2020
6Z1R
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BU of 6z1r by Molmil
bovine ATP synthase F1-peripheral stalk domain, state 2
分子名称: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase F(0) complex subunit B1, ...
著者Spikes, T, Montgomery, M.G, Walker, J.E.
登録日2020-05-14
公開日2020-09-09
最終更新日2025-04-09
実験手法ELECTRON MICROSCOPY (3.29 Å)
主引用文献Structure of the dimeric ATP synthase from bovine mitochondria.
Proc.Natl.Acad.Sci.USA, 117, 2020
6WEF
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BU of 6wef by Molmil
Copper-bound D92H variant of Campylobacter jejuni P19
分子名称: COPPER (II) ION, GLYCEROL, SULFATE ION, ...
著者Chan, A.C, Murphy, M.E.
登録日2020-04-02
公開日2021-02-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献A copper site is required for iron transport by the periplasmic proteins P19 and FetP.
Metallomics, 12, 2020
8U4Y
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BU of 8u4y by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L50F Mutant
分子名称: 3C-like proteinase nsp5
著者Kohaal, N, Lewandowski, E.M, Wang, J, Chen, Y.
登録日2023-09-11
公開日2024-10-09
最終更新日2025-02-12
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Distal protein-protein interactions contribute to nirmatrelvir resistance.
Nat Commun, 16, 2025
7O82
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BU of 7o82 by Molmil
The L-arginine/agmatine antiporter from E. coli at 1.7 A resolution
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Arginine/agmatine antiporter, DECANE, ...
著者Jeckelmann, J.M, Ilgue, H, Kalbermatter, D, Fotiadis, D.
登録日2021-04-14
公開日2021-09-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献High-resolution structure of the amino acid transporter AdiC reveals insights into the role of water molecules and networks in oligomerization and substrate binding.
Bmc Biol., 19, 2021
4XB6
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BU of 4xb6 by Molmil
Structure of the E. coli C-P lyase core complex
分子名称: Alpha-D-ribose 1-methylphosphonate 5-phosphate C-P lyase, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnG, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnH, ...
著者Brodersen, D.E.
登録日2014-12-16
公開日2015-08-19
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural insights into the bacterial carbon-phosphorus lyase machinery.
Nature, 525, 2015
6OZW
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BU of 6ozw by Molmil
Crystal structure of the 65-kilodalton amino-terminal fragment of DNA topoisomerase I from Streptococcus mutans
分子名称: DNA topoisomerase 1, FORMIC ACID, MAGNESIUM ION
著者Jones, J.A, Hevener, K.E.
登録日2019-05-16
公開日2019-06-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.063 Å)
主引用文献Crystal structure of the 65-kilodalton amino-terminal fragment of DNA topoisomerase I from the gram-positive model organism Streptococcus mutans.
Biochem.Biophys.Res.Commun., 516, 2019
4XAX
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BU of 4xax by Molmil
Crystal structure of Thermus thermophilus CarD in complex with the Thermus aquaticus RNA polymerase beta1 domain
分子名称: 1,2-ETHANEDIOL, CarD, DNA-directed RNA polymerase subunit beta domain 1
著者Chen, J, Bae, B, Campbell, E.A, Darst, S.A.
登録日2014-12-15
公開日2015-09-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.404 Å)
主引用文献CarD uses a minor groove wedge mechanism to stabilize the RNA polymerase open promoter complex.
Elife, 4, 2015
4XAJ
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BU of 4xaj by Molmil
Crystal structure of human NR2E1/TLX
分子名称: Atrophin/grunge, Maltose-binding periplasmic protein,Nuclear receptor subfamily 2 group E member 1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Zhi, X, Zhou, E, Xu, E.
登録日2014-12-14
公開日2015-03-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.551 Å)
主引用文献Structural basis for corepressor assembly by the orphan nuclear receptor TLX.
Genes Dev., 29, 2015
6M4I
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BU of 6m4i by Molmil
Structure of CENP-E motor domain at 1.9 angstrom resolution
分子名称: ADENOSINE-5'-DIPHOSPHATE, Centromere-associated protein E, MAGNESIUM ION
著者Shibuya, A, Yokoyama, H.
登録日2020-03-07
公開日2021-03-10
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure and comparison of the motor domain ofcentromere-associated protein E
Acta Crystallogr.,Sect.D, 77, 2021
6G24
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BU of 6g24 by Molmil
X-ray structure of NSD3-PWWP1 in complex with compound 3
分子名称: 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid, Histone-lysine N-methyltransferase NSD3
著者Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A.
登録日2018-03-22
公開日2019-06-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019

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