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6NZF
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BU of 6nzf by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
分子名称: 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
著者Muckelbauer, J.M.
登録日2019-02-13
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NWZ
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Crystal structure of Agd3 a novel carbohydrate deacetylase
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, CHLORIDE ION, ...
著者Bamford, N.C, Howell, P.L.
登録日2019-02-07
公開日2020-02-12
最終更新日2020-08-26
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural and biochemical characterization of the exopolysaccharide deacetylase Agd3 required for Aspergillus fumigatus biofilm formation.
Nat Commun, 11, 2020
7K7T
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BU of 7k7t by Molmil
Crystal structure of human MORC4 ATPase-CW in complex with AMPPNP
分子名称: Isoform 3 of MORC family CW-type zinc finger protein 4, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Klein, B.J, Tencer, A.H, Kutateladze, T.G.
登録日2020-09-24
公開日2020-11-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Molecular mechanism of the MORC4 ATPase activation.
Nat Commun, 11, 2020
6OJ1
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BU of 6oj1 by Molmil
Crystal Structure of Aspergillus fumigatus Ega3
分子名称: 1,2-ETHANEDIOL, 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Bamford, N.C, Subramanian, A.S, Millan, C, Uson, I, Howell, P.L.
登録日2019-04-10
公開日2019-08-14
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Ega3 from the fungal pathogenAspergillus fumigatusis an endo-alpha-1,4-galactosaminidase that disrupts microbial biofilms.
J.Biol.Chem., 294, 2019
6OQ5
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BU of 6oq5 by Molmil
Structure of the full-length Clostridium difficile toxin B in complex with 3 VHHs
分子名称: 5D, 7F, E3, ...
著者Chen, P, Lam, K, Jin, R.
登録日2019-04-25
公開日2019-07-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.87 Å)
主引用文献Structure of the full-length Clostridium difficile toxin B.
Nat.Struct.Mol.Biol., 26, 2019
3Q1T
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BU of 3q1t by Molmil
Crystal structure of enoyl-coA hydratase from Mycobacterium avium
分子名称: Enoyl-CoA hydratase
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2010-12-17
公開日2011-01-19
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
5BTW
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BU of 5btw by Molmil
Structure of the N-terminal domain of lpg1496 from Legionella pneumophila
分子名称: Uncharacterized protein
著者Wong, K, Kozlov, G, Gehring, K, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI)
登録日2015-06-03
公開日2015-08-26
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure of the Legionella Effector, lpg1496, Suggests a Role in Nucleotide Metabolism.
J.Biol.Chem., 290, 2015
6NZR
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BU of 6nzr by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide
分子名称: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
著者Khan, J.A.
登録日2019-02-14
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZE
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BU of 6nze by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
分子名称: 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
著者Muckelbauer, J.M.
登録日2019-02-13
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NZP
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BU of 6nzp by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE
分子名称: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, CHLORIDE ION, Non-receptor tyrosine-protein kinase TYK2
著者Khan, J.A.
登録日2019-02-14
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
5USJ
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BU of 5usj by Molmil
Crystal Structure of human KRAS G12D mutant in complex with GDPNP
分子名称: GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L.
登録日2017-02-13
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Multivalent Small-Molecule Pan-RAS Inhibitors.
Cell, 168, 2017
3PA3
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BU of 3pa3 by Molmil
X-ray crystal structure of compound 70 bound to human CHK1 kinase domain
分子名称: 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide, Serine/threonine-protein kinase Chk1
著者Fischmann, T.O.
登録日2010-10-18
公開日2010-12-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5T8Q
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BU of 5t8q by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to aryl pyrrole fragment 17
分子名称: 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
著者Smith, M.A, McEwan, P.A, Hymowitz, S.G.
登録日2016-09-08
公開日2017-01-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5TDW
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BU of 5tdw by Molmil
Set3 PHD finger in complex with histone H3K4me3
分子名称: SET domain-containing protein 3, SODIUM ION, ZINC ION, ...
著者Andrews, F.H, Ali, M, Kutateladze, T.G.
登録日2016-09-19
公開日2016-10-19
最終更新日2017-06-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural Insight into Recognition of Methylated Histone H3K4 by Set3.
J. Mol. Biol., 429, 2017
3OKS
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BU of 3oks by Molmil
Crystal structure of 4-aminobutyrate transaminase from mycobacterium smegmatis
分子名称: 1,2-ETHANEDIOL, 4-aminobutyrate transaminase, FORMIC ACID, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2010-08-25
公開日2010-10-27
最終更新日2015-04-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
6O6L
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BU of 6o6l by Molmil
The Structure of EgtB(Cabther) in complex with Hercynine
分子名称: EgtB (Cabther), FE (III) ION, N,N,N-trimethyl-histidine
著者Irani, S, Zhang, Y.
登録日2019-03-07
公開日2019-07-31
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Crystal Structure of the Ergothioneine Sulfoxide Synthase fromCandidatus Chloracidobacterium thermophilumand Structure-Guided Engineering To Modulate Its Substrate Selectivity.
Acs Catalysis, 9, 2019
5DJO
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BU of 5djo by Molmil
Crystal structure of the CC1-FHA tandem of Kinesin-3 KIF13A
分子名称: ACETIC ACID, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ...
著者Ren, J.Q, Li, W, Huo, L, Feng, W.
登録日2015-09-02
公開日2015-12-30
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Structural Correlation of the Neck Coil with the Coiled-coil (CC1)-Forkhead-associated (FHA) Tandem for Active Kinesin-3 KIF13A
J.Biol.Chem., 291, 2016
5SVI
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BU of 5svi by Molmil
MORC3 CW domain in complex with unmodified histone H3
分子名称: ALA-ARG-THR-LYS-GLN-THR-ALA-ARG, MORC family CW-type zinc finger protein 3, ZINC ION
著者Tong, Q, Andrews, F.H, Kutateladze, T.G.
登録日2016-08-06
公開日2016-12-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.613 Å)
主引用文献Multivalent Chromatin Engagement and Inter-domain Crosstalk Regulate MORC3 ATPase.
Cell Rep, 16, 2016
5SVY
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BU of 5svy by Molmil
MORC3 CW in complex with histone H3K4me1
分子名称: ACETATE ION, H3K4me1, MORC family CW-type zinc finger protein 3, ...
著者Tong, Q, Andrews, F.H, Kutateladze, T.G.
登録日2016-08-08
公開日2016-10-05
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Multivalent Chromatin Engagement and Inter-domain Crosstalk Regulate MORC3 ATPase.
Cell Rep, 16, 2016
3PPI
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BU of 3ppi by Molmil
Crystal structure of 3-hydroxyacyl-CoA dehydrogenase type-2 from Mycobacterium avium
分子名称: 3-hydroxyacyl-CoA dehydrogenase type-2, GLYCEROL, MAGNESIUM ION
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2010-11-24
公開日2010-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
3LLS
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BU of 3lls by Molmil
Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase from Mycobacterium tuberculosis
分子名称: 1,2-ETHANEDIOL, 3-ketoacyl-(Acyl-carrier-protein) reductase, SULFATE ION
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2010-01-29
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
6OJB
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BU of 6ojb by Molmil
Crystal Structure of Aspergillus fumigatus Ega3 complex with galactosamine
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-amino-2-deoxy-alpha-D-galactopyranose, ...
著者Bamford, N.C, Howell, P.L.
登録日2019-04-11
公開日2019-08-14
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.093 Å)
主引用文献Ega3 from the fungal pathogenAspergillus fumigatusis an endo-alpha-1,4-galactosaminidase that disrupts microbial biofilms.
J.Biol.Chem., 294, 2019
6OQ6
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BU of 6oq6 by Molmil
Structure of the pore forming fragment of Clostridium difficile toxin B in complex with VHH 5D
分子名称: 5D, Toxin B
著者Chen, P, Lam, K, Jin, R.
登録日2019-04-25
公開日2019-07-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.97 Å)
主引用文献Structure of the full-length Clostridium difficile toxin B.
Nat.Struct.Mol.Biol., 26, 2019
6O6M
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BU of 6o6m by Molmil
The Structure of EgtB (Cabther)
分子名称: EgtB (Cabther), FE (III) ION, GLYCEROL
著者Irani, S, Zhang, Y.
登録日2019-03-07
公開日2019-07-31
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.506 Å)
主引用文献Crystal Structure of the Ergothioneine Sulfoxide Synthase fromCandidatus Chloracidobacterium thermophilumand Structure-Guided Engineering To Modulate Its Substrate Selectivity.
Acs Catalysis, 9, 2019
3LGZ
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BU of 3lgz by Molmil
Crystal structure of dehydrosqualene synthase Y129A from S. aureus complexed with presqualene pyrophosphate
分子名称: Dehydrosqualene synthase, MAGNESIUM ION, {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate
著者Lin, F.-Y, Liu, Y.-L, Liu, C.-I, Wang, A.H.J, Oldfield, E.
登録日2010-01-21
公開日2010-12-22
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Mechanism of action and inhibition of dehydrosqualene synthase.
Proc.Natl.Acad.Sci.USA, 107, 2010

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