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1EVE
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BU of 1eve by Molmil
THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED WITH ITS TARGET ACETYLCHOLINESTERASE
分子名称: 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kryger, G, Silman, I, Sussman, J.L.
登録日1998-03-04
公開日1999-01-20
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs.
Structure Fold.Des., 7, 1999
6BNY
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BU of 6bny by Molmil
TBK1 in complex with tetrazole analog of amlexanox
分子名称: 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one, Serine/threonine-protein kinase TBK1
著者Beyett, T.S, Tesmer, J.J.G.
登録日2017-11-17
公開日2018-09-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.341 Å)
主引用文献Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
6FT3
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BU of 6ft3 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
分子名称: 1,2-ETHANEDIOL, 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4
著者Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC)
登録日2018-02-20
公開日2018-04-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Bioorg.Med.Chem., 26, 2018
6FT8
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BU of 6ft8 by Molmil
Crystal structure of CLK1 in complex with inhibitor 8g
分子名称: 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one, CHLORIDE ION, ...
著者Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-02-20
公開日2018-05-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
5ABH
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BU of 5abh by Molmil
Structure of GH84 with ligand
分子名称: 1,2-ETHANEDIOL, 2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide, CALCIUM ION, ...
著者Bergeron-Brlek, M, Goodwin-Tindall, J, Cekic, N, Varghese, V, Zandberg, W.F, Shan, X, Roth, C, Chan, S, Davies, G.J, Vocadlo, D.J, Britton, R.
登録日2015-08-05
公開日2015-11-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A Convenient Approach to Stereoisomeric Iminocyclitols: Generation of Potent Brain-Permeable Oga Inhibitors.
Angew.Chem.Int.Ed.Engl., 54, 2015
5HZN
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BU of 5hzn by Molmil
Structure of NVP-AEW541 in complex with IGF-1R kinase
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Insulin-like growth factor 1 receptor, ...
著者Cowan-Jacob, S.W.
登録日2016-02-02
公開日2016-04-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
6BQY
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BU of 6bqy by Molmil
Crystal Structure of Tyrosine-tRNA Synthetase from Acinetobacter baumannii
分子名称: 1,2-ETHANEDIOL, Tyrosine--tRNA ligase
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2017-11-29
公開日2017-12-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal Structure of Glutamate-tRNA Synthetase from Helicobacter pylori
To be Published
5CQS
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BU of 5cqs by Molmil
Dimerization of Elp1 is essential for Elongator complex assembly
分子名称: Elongator complex protein 1
著者Lin, Z, Xu, H, Li, F, Diao, W, Long, J, Shen, Y.
登録日2015-07-22
公開日2015-08-19
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Dimerization of elongator protein 1 is essential for Elongator complex assembly.
Proc.Natl.Acad.Sci.USA, 112, 2015
6BSK
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BU of 6bsk by Molmil
Human PIM1 kinase in complex with compound 12b
分子名称: 1,2-ETHANEDIOL, 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid, SULFATE ION, ...
著者Ferguson, A.D.
登録日2017-12-03
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.573 Å)
主引用文献Discovery of 2,6-disubstituted pyrazine derivatives as inhibitors of CK2 and PIM kinases.
Bioorg. Med. Chem. Lett., 28, 2018
8FR6
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BU of 8fr6 by Molmil
Antibody vFP53.02 in complex with HIV-1 envelope trimer BG505 DS-SOSIP
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ...
著者Wang, S, Kwong, P.D.
登録日2023-01-06
公開日2023-04-19
最終更新日2024-11-13
実験手法ELECTRON MICROSCOPY (2.5 Å)
主引用文献Diverse Murine Vaccinations Reveal Distinct Antibody Classes to Target Fusion Peptide and Variation in Peptide Length to Improve HIV Neutralization.
J.Virol., 97, 2023
6FY5
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BU of 6fy5 by Molmil
Crystal structure of the macro domain of human macroh2a2
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Core histone macro-H2A.2
著者Hothorn, M.
登録日2018-03-10
公開日2018-04-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献MacroH2A histone variants limit chromatin plasticity through two distinct mechanisms.
EMBO Rep., 19, 2018
8G9W
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BU of 8g9w by Molmil
Cryo-EM structure of vFP49.02 Fab in complex with HIV-1 Env BG505 DS-SOSIP.664 (conformation 1)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ...
著者Changela, A, Gorman, J, Kwong, P.D.
登録日2023-02-22
公開日2023-04-19
最終更新日2024-11-20
実験手法ELECTRON MICROSCOPY (4.66 Å)
主引用文献Diverse Murine Vaccinations Reveal Distinct Antibody Classes to Target Fusion Peptide and Variation in Peptide Length to Improve HIV Neutralization.
J.Virol., 97, 2023
8G9Y
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BU of 8g9y by Molmil
Cryo-EM structure of vFP49.02 Fab in complex with HIV-1 Env BG505 DS-SOSIP.664 (conformation 3)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ...
著者Changela, A, Gorman, J, Kwong, P.D.
登録日2023-02-22
公開日2023-04-19
最終更新日2024-11-20
実験手法ELECTRON MICROSCOPY (4.28 Å)
主引用文献Diverse Murine Vaccinations Reveal Distinct Antibody Classes to Target Fusion Peptide and Variation in Peptide Length to Improve HIV Neutralization.
J.Virol., 97, 2023
5OGZ
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BU of 5ogz by Molmil
Crystal structure of Ruminiclostridium Thermocellum beta-Glucosidase A
分子名称: 1,2-ETHANEDIOL, Beta-glucosidase A, SULFATE ION
著者Salama-Alber, O, Bayer, E.
登録日2017-07-13
公開日2018-08-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of Ruminiclostridium Thermocellum beta-Glucosidase A
To Be Published
5YJI
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BU of 5yji by Molmil
Co-crystal structure of Mouse Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide
分子名称: 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
著者Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R.
登録日2017-10-10
公開日2018-03-21
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
9BFZ
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BU of 9bfz by Molmil
Tri-complex of Compound-5, KRAS G12C, and CypA
分子名称: (3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), GTPase KRas, MAGNESIUM ION, ...
著者Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K.
登録日2024-04-18
公開日2025-03-05
最終更新日2025-04-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Elironrasib (RMC-6291), a Potent and Orally Bioavailable, RAS(ON) G12C-Selective, Covalent Tricomplex Inhibitor for the Treatment of Patients with RAS G12C-Addicted Cancers.
J.Med.Chem., 68, 2025
5I2B
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BU of 5i2b by Molmil
Crystal structure of a peptide deformylase from Burkholderia ambifaria with actinonin
分子名称: 1,2-ETHANEDIOL, ACTINONIN, Peptide deformylase, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2016-02-08
公開日2016-03-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of a peptide deformylase from Burkholderia ambifaria with actinonin
to be published
5I5Q
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BU of 5i5q by Molmil
Re refinement of 4mwn.
分子名称: DIMETHYL SULFOXIDE, Lysozyme C, NITRATE ION, ...
著者Helliwell, J.R.
登録日2016-02-15
公開日2016-05-18
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Comment on "Structural dynamics of cisplatin binding to histidine in a protein" [Struct. Dyn. 1, 034701 (2014)].
Struct Dyn, 3, 2016
5I5S
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BU of 5i5s by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.06A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BENZISOXAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 2-(1,2-benzoxazol-3-yl)ethanoic acid, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.
登録日2016-02-15
公開日2016-03-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
4D6C
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BU of 4d6c by Molmil
Crystal structure of a family 98 glycoside hydrolase catalytic module (Sp3GH98)(L19 mutant)
分子名称: 1,2-ETHANEDIOL, GLYCOSIDE HYDROLASE
著者Kwan, D.H, Constantinescu, I, Chapanian, R, Higgins, M.A, Samain, E, Boraston, A.B, Kizhakkedathu, J.N, Withers, S.G.
登録日2014-11-11
公開日2014-11-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Towards Efficient Enzymes for the Generation of Universal Blood Through Structure-Guided Directed Evolution.
J.Am.Chem.Soc., 137, 2015
7QQR
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BU of 7qqr by Molmil
SpCas9 bound to AAVS1 off-target5 DNA substrate
分子名称: 1,2-ETHANEDIOL, AAVS1 off-target5 non-target strand, AAVS1 off-target5 target strand, ...
著者Pacesa, M, Jinek, M.
登録日2022-01-10
公開日2022-10-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structural basis for Cas9 off-target activity.
Cell, 185, 2022
7QR5
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BU of 7qr5 by Molmil
SpCas9 bound to FANCF off-target6 DNA substrate
分子名称: 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9/Csn1, FANCF off-target6 non-target strand, ...
著者Pacesa, M, Jinek, M.
登録日2022-01-17
公開日2022-10-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Structural basis for Cas9 off-target activity.
Cell, 185, 2022
5E68
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BU of 5e68 by Molmil
High resolution crystal structure of LuxS - Quorum sensor molecular complex from Salmonella typhi at 1.58 Angstroms
分子名称: (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran, METHIONINE, S-ribosylhomocysteine lyase, ...
著者Perumal, P, Raina, R, Arockiasamy, A, SundaraBaalaji, N.
登録日2015-10-09
公開日2016-10-12
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献High resolution crystal structure of LuxS - Quorum sensor molecular complex from Salmonella typhi at 1.58 Angstroms
To Be Published
5EDR
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BU of 5edr by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 27: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
分子名称: Epidermal growth factor receptor, ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
著者Eigenbrot, C, Yu, C.
登録日2015-10-21
公開日2015-12-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
5T64
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BU of 5t64 by Molmil
X-ray structure of the C3-methyltransferase KijD1 from Actinomadura kijaniata in complex with TDP and SAH
分子名称: 1,2-ETHANEDIOL, MAGNESIUM ION, S-ADENOSYL-L-HOMOCYSTEINE, ...
著者Holden, H.M, Thoden, J.B, DOW, G.T.
登録日2016-09-01
公開日2016-09-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural studies on KijD1, a sugar C-3'-methyltransferase.
Protein Sci., 25, 2016

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