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6EG0
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BU of 6eg0 by Molmil
Crystal structure of Dpr4 Ig1-Ig2 in complex with DIP-Eta Ig1-Ig3
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Cosmanescu, F, Shapiro, L.
登録日2018-08-17
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Neuron-Subtype-Specific Expression, Interaction Affinities, and Specificity Determinants of DIP/Dpr Cell Recognition Proteins.
Neuron, 100, 2018
6RN8
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RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate
分子名称: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
著者Convery, M.A, Haile, P.A.
登録日2019-05-08
公開日2019-07-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6RIY
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BU of 6riy by Molmil
Crystal structure of MchDnaB-1 intein (N145AA)
分子名称: CHLORIDE ION, Replicative DNA helicase
著者Beyer, H.M, Lountos, G.T, Mikula, M.K, Wlodawer, A, Iwai, H.
登録日2019-04-25
公開日2020-05-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献The Convergence of the Hedgehog/Intein Fold in Different Protein Splicing Mechanisms.
Int J Mol Sci, 21, 2020
6RJ9
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BU of 6rj9 by Molmil
Cryo-EM structure of St1Cas9-sgRNA-tDNA20-AcrIIA6 monomeric assembly.
分子名称: AcrIIA6, CRISPR-associated endonuclease Cas9 1, sgRNA, ...
著者Goulet, A, Chaves-Sanjuan, A, Cambillau, C.
登録日2019-04-26
公開日2019-10-02
最終更新日2024-05-22
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Cas9 Allosteric Inhibition by the Anti-CRISPR Protein AcrIIA6.
Mol.Cell, 76, 2019
1IHN
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BU of 1ihn by Molmil
MT938
分子名称: CHLORIDE ION, hypothetical protein MTH938
著者Das, K, Montelione, G.T, Arnold, E, Northeast Structural Genomics Consortium (NESG)
登録日2001-04-19
公開日2001-05-16
最終更新日2017-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献X-ray crystal structure of MTH938 from Methanobacterium thermoautotrophicum at 2.2 A resolution reveals a novel tertiary protein fold.
Proteins, 45, 2001
6RST
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BU of 6rst by Molmil
TBK1 in complex with inhibitor compound 24
分子名称: 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1
著者Panne, D, Hillig, R.C, Rengachari, S.
登録日2019-05-22
公開日2020-01-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (3.29 Å)
主引用文献Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
6RZW
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BU of 6rzw by Molmil
Structure of s-Mgm1 decorating the inner surface of tubulated lipid membranes in the GTPgammaS bound state
分子名称: Putative mitochondrial dynamin protein
著者Faelber, K, Dietrich, L, Noel, J.K, Sanchez, R, Kudryashev, M, Kuelbrandt, W, Daumke, O.
登録日2019-06-13
公開日2019-07-24
最終更新日2020-11-18
実験手法ELECTRON MICROSCOPY (18.799999 Å)
主引用文献Structure and assembly of the mitochondrial membrane remodelling GTPase Mgm1.
Nature, 571, 2019
6E9L
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BU of 6e9l by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者Judge, R.A, Hobson, A.D.
登録日2018-08-01
公開日2018-11-14
最終更新日2019-01-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6S5V
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BU of 6s5v by Molmil
Crystal structure of the Cap-Midlink region of the H5N1 Influenza A virus polymerase in complex with a Cap-domain binding analogue
分子名称: (1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid, GLYCEROL, POTASSIUM ION, ...
著者Keown, J.R, Fodor, E, Grimes, J.M.
登録日2019-07-02
公開日2019-11-06
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Design, Synthesis, and Biological Evaluation of Novel Indoles Targeting the Influenza PB2 Cap Binding Region.
J.Med.Chem., 62, 2019
6RJG
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BU of 6rjg by Molmil
Cryo-EM structure of St1Cas9-sgRNA-AcrIIA6-tDNA59-ntPAM complex.
分子名称: AcrIIA6, Cas 9, ntPAM, ...
著者Goulet, A, Chaves-Sanjuan, A, Cambillau, C.
登録日2019-04-26
公開日2019-10-02
最終更新日2024-05-22
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Cas9 Allosteric Inhibition by the Anti-CRISPR Protein AcrIIA6.
Mol.Cell, 76, 2019
6RNA
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BU of 6rna by Molmil
RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol
分子名称: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol, Receptor-interacting serine/threonine-protein kinase 2
著者Convery, M.A, Haile, P.A.
登録日2019-05-08
公開日2019-07-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6RJA
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BU of 6rja by Molmil
Cryo-EM structure of St1Cas9-sgRNA-tDNA20-AcrIIA6 dimeric assembly.
分子名称: AcrIIA6, CRISPR-associated endonuclease Cas9 1, RNA (78-MER), ...
著者Goulet, A, Cambillau, C, Chaves-Sanjuan, A.
登録日2019-04-26
公開日2019-10-02
最終更新日2024-05-22
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Cas9 Allosteric Inhibition by the Anti-CRISPR Protein AcrIIA6.
Mol.Cell, 76, 2019
3NGJ
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BU of 3ngj by Molmil
Crystal structure of a putative deoxyribose-phosphate aldolase from Entamoeba histolytica
分子名称: 1,2-ETHANEDIOL, Deoxyribose-phosphate aldolase, SODIUM ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2010-06-11
公開日2010-07-21
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of a putative deoxyribose-phosphate aldolase from Entamoeba histolytica
To be Published
6E9W
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BU of 6e9w by Molmil
Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION
著者Judge, R.A, Hobson, A.D.
登録日2018-08-01
公開日2018-11-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.96 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6EFY
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BU of 6efy by Molmil
Crystal Structure of DIP-Alpha Ig1-3
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Dpr-interacting protein alpha, isoform A, ...
著者Cosmanescu, F, Shapiro, L.
登録日2018-08-17
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Neuron-Subtype-Specific Expression, Interaction Affinities, and Specificity Determinants of DIP/Dpr Cell Recognition Proteins.
Neuron, 100, 2018
3NWQ
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BU of 3nwq by Molmil
X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with MVT-101
分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, protease
著者Torbeev, V.Y, Kent, S.B.H.
登録日2010-07-10
公開日2011-11-02
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
6ED6
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BU of 6ed6 by Molmil
Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 2
著者Judge, R.A, Hobson, A.D.
登録日2018-08-08
公開日2018-11-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
3O5B
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BU of 3o5b by Molmil
Crystal structure of dimeric KlHxk1 in crystal form VII with glucose bound (open state)
分子名称: Hexokinase, SULFATE ION, beta-D-glucopyranose
著者Kuettner, E.B, Kettner, K, Keim, A, Kriegel, T.M, Strater, N.
登録日2010-07-28
公開日2010-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Crystal Structure of Hexokinase KlHxk1 of Kluyveromyces lactis: A MOLECULAR BASIS FOR UNDERSTANDING THE CONTROL OF YEAST HEXOKINASE FUNCTIONS VIA COVALENT MODIFICATION AND OLIGOMERIZATION.
J.Biol.Chem., 285, 2010
6S89
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BU of 6s89 by Molmil
Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
著者Niggenaber, J, Mueller, M.P, Rauh, D.
登録日2019-07-09
公開日2019-10-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.701 Å)
主引用文献Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
3O3Z
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Complex of a chimeric alpha/beta-peptide based on the gp41 CHR domain bound to a gp41 NHR domain peptide
分子名称: Envelope glycoprotein gp160, GLYCEROL, chimeric alpha/beta peptide based on gp41 CHR domain sequence
著者Horne, W.S, Johnson, L.M, Gellman, S.H.
登録日2010-07-26
公開日2011-07-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Broad Distribution of Energetically Important Contacts across an Extended Protein Interface.
J.Am.Chem.Soc., 133, 2011
6E6B
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BU of 6e6b by Molmil
Crystal structure of the Protocadherin GammaB4 extracellular domain
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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Goodman, K.M, Mannepalli, S, Bahna, F, Honig, B, Shapiro, L.
登録日2018-07-24
公開日2019-04-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (4.52 Å)
主引用文献Visualization of clustered protocadherin neuronal self-recognition complexes.
Nature, 569, 2019
6EFZ
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BU of 6efz by Molmil
Crystal Structure of DIP-Theta Ig1-3
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Cosmanescu, F, Shapiro, L.
登録日2018-08-17
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.499 Å)
主引用文献Neuron-Subtype-Specific Expression, Interaction Affinities, and Specificity Determinants of DIP/Dpr Cell Recognition Proteins.
Neuron, 100, 2018
6SCJ
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BU of 6scj by Molmil
The structure of human thyroglobulin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Thyroglobulin, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
著者Coscia, F, Turk, D, Lowe, J.
登録日2019-07-24
公開日2020-02-12
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献The structure of human thyroglobulin.
Nature, 578, 2020
6S8A
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BU of 6s8a by Molmil
Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
著者Niggenaber, J, Mueller, M.P, Rauh, D.
登録日2019-07-09
公開日2019-10-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
3NYZ
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BU of 3nyz by Molmil
Crystal Structure of Kemp Elimination Catalyst 1A53-2
分子名称: Indole-3-glycerol phosphate synthase, SULFATE ION
著者Lee, T.M, Privett, H.K, Kaiser, J.T, Mayo, S.L.
登録日2010-07-15
公開日2011-06-29
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.514 Å)
主引用文献Iterative approach to computational enzyme design.
Proc.Natl.Acad.Sci.USA, 109, 2012

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