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5WB6
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BU of 5wb6 by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-06-28
公開日2017-08-02
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Macrocyclic factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
3O1Q
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BU of 3o1q by Molmil
Native Crystal Structure of Helicobacter pylori Urease Accessory Protein UreF
分子名称: Urease accessory protein ureF
著者Fong, Y.H, Chen, Y.W, Wong, K.B.
登録日2010-07-21
公開日2010-08-18
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Assembly of Preactivation Complex for Urease Maturation in Helicobacter pylori: CRYSTAL STRUCTURE OF UreF-UreH PROTEIN COMPLEX.
J.Biol.Chem., 286, 2011
3WGI
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BU of 3wgi by Molmil
Crystal structure of RSP in complex with beta-NAD+ and operator DNA
分子名称: DNA (5'-D(*TP*AP*GP*AP*TP*TP*GP*TP*TP*AP*AP*TP*CP*GP*AP*TP*TP*AP*AP*CP*AP*AP*TP*C)-3'), NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), Redox-sensing transcriptional repressor rex
著者Zheng, Y, Ko, T.-P, Guo, R.-T.
登録日2013-08-05
公開日2014-08-13
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Distinct structural features of Rex-family repressors to sense redox levels in anaerobes and aerobes.
J.Struct.Biol., 188, 2014
3WG9
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BU of 3wg9 by Molmil
Crystal structure of RSP, a Rex-family repressor
分子名称: Redox-sensing transcriptional repressor rex, SULFATE ION
著者Zheng, Y, Ko, T.-P, Guo, R.-T.
登録日2013-08-03
公開日2014-08-13
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Distinct structural features of Rex-family repressors to sense redox levels in anaerobes and aerobes.
J.Struct.Biol., 188, 2014
4AMP
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BU of 4amp by Molmil
Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis Reveals the Molecular Basis of Substrate Specificity
分子名称: CHLORIDE ION, DYNE8, GLYCEROL, ...
著者Liew, C.W, Lescar, J.
登録日2012-03-13
公開日2012-05-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis.
J.Biol.Chem., 287, 2012
4AMN
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BU of 4amn by Molmil
Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis Reveals the Molecular Basis of Substrate Specificity
分子名称: CHLORIDE ION, DYNE8, GLYCEROL
著者Liew, C.W, Lescar, J.
登録日2012-03-13
公開日2012-05-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis.
J.Biol.Chem., 287, 2012
4AMO
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Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis Reveals the Molecular Basis of Substrate Specificity
分子名称: ACETIC ACID, DYNE8
著者Liew, C.W, Lescar, J.
登録日2012-03-13
公開日2012-05-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis.
J.Biol.Chem., 287, 2012
4AMM
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BU of 4amm by Molmil
Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis Reveals the Molecular Basis of Substrate Specificity
分子名称: CHLORIDE ION, DYNE8
著者Liew, C.W, Lescar, J.
登録日2012-03-13
公開日2012-05-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis.
J.Biol.Chem., 287, 2012
6NZH
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BU of 6nzh by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide
分子名称: 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
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 (2.73 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
6NZQ
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BU of 6nzq by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE
分子名称: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide, 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 (2.11 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
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
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
6OCQ
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BU of 6ocq by Molmil
Crystal structure of RIP1 kinase in complex with a pyrrolidine
分子名称: 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION
著者Thorpe, J.H, Harris, P.A.
登録日2019-03-25
公開日2019-05-08
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.793 Å)
主引用文献Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
6OQ4
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BU of 6oq4 by Molmil
Crystal Structure of the Ternary Complex of KRIT1 bound to both the Rap1 GTPase and HKi1
分子名称: 2-{(Z)-[(2-hydroxynaphthalen-1-yl)methylidene]amino}-N-[(1S)-1-phenylethyl]benzamide, Krev interaction trapped protein 1, MAGNESIUM ION, ...
著者Gingras, A.R.
登録日2019-04-25
公開日2020-06-24
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.754 Å)
主引用文献Inhibition of the HEG1-KRIT1 interaction increases KLF4 and KLF2 expression in endothelial cells
Faseb Bioadv, 2021
6OQ3
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BU of 6oq3 by Molmil
Crystal Structure of the Ternary Complex of KRIT1 bound to both the Rap1 GTPase and HKi2
分子名称: 2-hydroxynaphthalene-1-carbaldehyde, Krev interaction trapped protein 1, MAGNESIUM ION, ...
著者Gingras, A.R.
登録日2019-04-25
公開日2020-06-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Inhibition of the HEG1-KRIT1 interaction increases KLF4 and KLF2 expression in endothelial cells
Faseb Bioadv, 2021
4XXB
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BU of 4xxb by Molmil
Crystal structure of human MDM2-RPL11
分子名称: 60S ribosomal protein L11, BETA-MERCAPTOETHANOL, E3 ubiquitin-protein ligase Mdm2, ...
著者Zheng, J, Chen, Z.
登録日2015-01-30
公開日2015-08-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of human MDM2 complexed with RPL11 reveals the molecular basis of p53 activation
Genes Dev., 29, 2015
8COI
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BU of 8coi by Molmil
Human adenovirus-derived synthetic ADDobody binder
分子名称: ADDobody
著者Buzas, D, Toelzer, C, Gupta, K, Berger-Schaffitzel, C, Berger, I.
登録日2023-02-28
公開日2023-12-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3.17 Å)
主引用文献Engineering the ADDobody protein scaffold for generation of high-avidity ADDomer super-binders.
Structure, 32, 2024
2KDX
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BU of 2kdx by Molmil
Solution structure of HypA protein
分子名称: Hydrogenase/urease nickel incorporation protein hypA, ZINC ION
著者Xia, W, Li, H, Sze, K.-H.
登録日2009-01-20
公開日2009-10-20
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structure of a nickel chaperone, HypA, from Helicobacter pylori reveals two distinct metal binding sites
J.Am.Chem.Soc., 131, 2009
7VXG
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BU of 7vxg by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TK-453
分子名称: 6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Li, T.H, Guo, H.T, Ji, X.Y.
登録日2021-11-12
公開日2022-03-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献SHP2 allosteric inhibitor TK-453 alleviates psoriasis-like skin inflammation in mice via inhibition of IL-23/Th17 axis.
Iscience, 25, 2022
2JW2
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BU of 2jw2 by Molmil
Validation of inter-helical orientation of the steril-alpha-motif of human deleted in liver cancer 2 by residual dipolar couplings
分子名称: StAR-related lipid transfer protein 13
著者Li, H, Sze, K, Fung, K.
登録日2007-10-03
公開日2008-10-21
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Validation of inter-helical orientation of the steril-alpha-motif of human deleted in liver cancer 2 by residual dipolar couplings
To be Published
6U6T
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BU of 6u6t by Molmil
Neuronal growth regulator 1 (NEGR1)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neuronal growth regulator 1, ...
著者Machius, M, Venkannagari, H, Misra, A, Rudenko, G.
登録日2019-08-30
公開日2020-08-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献Highly Conserved Molecular Features in IgLONs Contrast Their Distinct Structural and Biological Outcomes.
J.Mol.Biol., 432, 2020
6XLI
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BU of 6xli by Molmil
CRYSTAL STRUCTURE OF ANTI-TAU ANTIBODY PT3 Fab+pT212/pT217-TAU PEPTIDE
分子名称: GLYCEROL, PT3 Fab Heavy Chain, PT3 Fab Light Chain, ...
著者Malia, T.J, Teplyakov, A, Luo, J.
登録日2020-06-28
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery and Functional Characterization of hPT3, a Humanized Anti-Phospho Tau Selective Monoclonal Antibody.
J Alzheimers Dis, 77, 2020
6U7N
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BU of 6u7n by Molmil
Crystal structure of neurotrimin (NTM)
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Neurotrimin, ...
著者Machius, M, Venkannagari, H, Misra, A, Rudenko, G, Rush, S.
登録日2019-09-03
公開日2020-08-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.321 Å)
主引用文献Highly Conserved Molecular Features in IgLONs Contrast Their Distinct Structural and Biological Outcomes.
J.Mol.Biol., 432, 2020
7K41
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Bacterial O-GlcNAcase (OGA) with compound
分子名称: 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ...
著者Lane, W, Tjhen, R, Snell, G, Sang, B.
登録日2020-09-14
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021

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