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4OWH
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BU of 4owh by Molmil
PtBr6 binding to HEWL
分子名称: ACETATE ION, BROMIDE ION, CHLORIDE ION, ...
著者Tanley, S.W.M, Starkey, V.L, Lamplough, L, Kaenket, S, Helliwell, J.R.
登録日2014-02-02
公開日2014-09-24
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.484 Å)
主引用文献The binding of platinum hexahalides (Cl, Br and I) to hen egg-white lysozyme and the chemical transformation of the PtI6 octahedral complex to a PtI3 moiety bound to His15.
Acta Crystallogr.,Sect.F, 70, 2014
5N8O
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BU of 5n8o by Molmil
Cryo EM structure of the conjugative relaxase TraI of the F/R1 plasmid system
分子名称: DNA (5'-D(P*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'), DNA helicase I
著者Ilangovan, A, Zanetti, G, Waksman, G.
登録日2017-02-23
公開日2017-05-03
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Cryo-EM Structure of a Relaxase Reveals the Molecular Basis of DNA Unwinding during Bacterial Conjugation
Cell, 169, 2017
5L3H
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BU of 5l3h by Molmil
Re-refinement of 4dd4; cisplatin coordination chemistry determination at hen egg white lysozyme His15 with standard uncertainties
分子名称: AMMONIA, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Helliwell, J.R, Tanley, S.W.M.
登録日2016-05-06
公開日2016-06-15
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Cisplatin coordination chemistry determination at hen egg white lysozyme His15 with ligand distances and angles, and their standard uncertainties, and also reporting a split occupancy effect
ArXiv, 2016
5M1Y
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BU of 5m1y by Molmil
The case of 1lkr held at the PDB and its variable amino acid occupancies; re refinement of 4ow9 to correct this
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, IODIDE ION, ...
著者Helliwell, J.R.
登録日2016-10-11
公開日2016-10-26
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.904 Å)
主引用文献The case of 1lkr held at the PDB and its variable amino acid occupancies; re refinement of 4ow9 to correct this
Zenodo, 2016
7N1M
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BU of 7n1m by Molmil
Crystal Structure of the Class D Beta-lactamase OXA-935 from Pseudomonas aeruginosa, Orthorhombic Crystal Form
分子名称: Beta-lactamase OXA-935, SULFATE ION
著者Minasov, G, Shuvalova, L, Rosas-Lemus, M, Brunzelle, J.B, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2021-05-27
公開日2022-07-06
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Functional and Structural Characterization of OXA-935, a Novel OXA-10-Family beta-Lactamase from Pseudomonas aeruginosa.
Antimicrob.Agents Chemother., 66, 2022
7NPC
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BU of 7npc by Molmil
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156
分子名称: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma
著者de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
登録日2021-02-26
公開日2021-06-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
7NP5
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BU of 7np5 by Molmil
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216
分子名称: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid, Nuclear receptor ROR-gamma
著者Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
登録日2021-02-26
公開日2021-06-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
5HMV
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BU of 5hmv by Molmil
Re refinement of 4mwk.
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ...
著者Helliwell, J.R.
登録日2016-01-17
公開日2016-05-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (0.98 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
9HBO
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BU of 9hbo by Molmil
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations. Compound 51 bound to EGFRinsNPG [V948R]
分子名称: 1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor
著者Felisberto-Rodrigues, C, Hargreaves, D.
登録日2024-11-07
公開日2025-02-05
最終更新日2025-02-26
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
5IDD
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BU of 5idd by Molmil
Comment on S. W. M. Tanley and J. R. Helliwell Structural dynamics of cisplatin binding to histidine in a protein Struct. Dyn. 1, 034701 (2014) regarding the refinement of 4mwk, 4mwm, 4mwn and 4oxe and the method we have adopted.
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Lysozyme C, ...
著者Tanley, S.W.M, Helliwell, J.R.
登録日2016-02-24
公開日2016-05-18
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.13 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
9GC6
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BU of 9gc6 by Molmil
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
分子名称: 1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2024-08-01
公開日2025-02-12
最終更新日2025-02-26
実験手法X-RAY DIFFRACTION (1.901 Å)
主引用文献Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
9GC5
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BU of 9gc5 by Molmil
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
分子名称: 1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor, SULFATE ION
著者Hargreaves, D.
登録日2024-08-01
公開日2025-02-12
最終更新日2025-02-26
実験手法X-RAY DIFFRACTION (1.909 Å)
主引用文献Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
9GC4
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BU of 9gc4 by Molmil
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
分子名称: 1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2024-08-01
公開日2025-02-12
最終更新日2025-02-26
実験手法X-RAY DIFFRACTION (2.415 Å)
主引用文献Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
9GDV
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BU of 9gdv by Molmil
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
分子名称: Epidermal growth factor receptor, SULFATE ION, ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
著者Hargreaves, D.
登録日2024-08-06
公開日2025-02-12
最終更新日2025-02-26
実験手法X-RAY DIFFRACTION (2.218 Å)
主引用文献Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
5UDD
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BU of 5udd by Molmil
Crystal Structure of RSV F B9320 Bound to MEDI8897
分子名称: Fusion glycoprotein F0, MEDI8897 Fab Heavy Chain, MEDI8897 Fab Light Chain, ...
著者McLellan, J.S.
登録日2016-12-26
公開日2017-05-17
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (4.3 Å)
主引用文献A highly potent extended half-life antibody as a potential RSV vaccine surrogate for all infants.
Sci Transl Med, 9, 2017
5UDE
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BU of 5ude by Molmil
Crystal Structure of RSV F B9320 DS-Cav1
分子名称: Fusion glycoprotein F0, SULFATE ION
著者McLellan, J.S.
登録日2016-12-26
公開日2017-05-17
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3.001 Å)
主引用文献A highly potent extended half-life antibody as a potential RSV vaccine surrogate for all infants.
Sci Transl Med, 9, 2017
5UDC
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BU of 5udc by Molmil
Crystal Structure of RSV F A2 Bound to MEDI8897
分子名称: CHLORIDE ION, Fusion glycoprotein F0, MEDI8897 Fab Heavy Chain, ...
著者McLellan, J.S.
登録日2016-12-26
公開日2017-05-17
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (3.45 Å)
主引用文献A highly potent extended half-life antibody as a potential RSV vaccine surrogate for all infants.
Sci Transl Med, 9, 2017
3ZJZ
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BU of 3zjz by Molmil
Open-form NavMS Sodium Channel Pore (with C-terminal Domain)
分子名称: DODECAETHYLENE GLYCOL, HEGA-10, ION TRANSPORT PROTEIN, ...
著者Bagneris, C, Naylor, C.E, Wallace, B.A.
登録日2013-01-21
公開日2013-10-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.92 Å)
主引用文献Role of the C-Terminal Domain in the Structure and Function of Tetrameric Sodium Channels.
Nat.Commun., 4, 2013
7L5R
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BU of 7l5r by Molmil
Crystal Structure of the Oxacillin-hydrolyzing Class D Extended-spectrum Beta-lactamase OXA-14 from Pseudomonas aeruginosa
分子名称: Beta-lactamase, GLYCEROL, SULFATE ION
著者Minasov, G, Shuvalova, L, Rosas-Lemus, M, Brunzelle, J.S, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-12-22
公開日2021-12-29
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Functional and Structural Characterization of OXA-935, a Novel OXA-10-Family beta-Lactamase from Pseudomonas aeruginosa.
Antimicrob.Agents Chemother., 66, 2022
7L5V
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BU of 7l5v by Molmil
Crystal Structure of the Class D Beta-lactamase OXA-935 from Pseudomonas aeruginosa, Monoclinic Crystal Form
分子名称: Beta-lactamase
著者Minasov, G, Shuvalova, L, Rosas-Lemus, M, Brunzelle, J.S, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-12-23
公開日2021-12-29
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Functional and Structural Characterization of OXA-935, a Novel OXA-10-Family beta-Lactamase from Pseudomonas aeruginosa.
Antimicrob.Agents Chemother., 66, 2022
4A0D
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BU of 4a0d by Molmil
Structure of unliganded human PARG catalytic domain
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ...
著者Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M.
登録日2011-09-08
公開日2012-10-17
最終更新日2025-04-09
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
5UZU
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BU of 5uzu by Molmil
Immune evasion by a Staphylococcal Peroxidase Inhibitor that blocks myeloperoxidase
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, CALCIUM ION, ...
著者de Jong, N, Geisbrecht, B.V, van Strijp, J, Haas, P, Nijland, R, Ramyar, K, Fevre, C, Guerra, F, Voyich-Kane, J, van Kessel, C, Garcia, B.
登録日2017-02-27
公開日2017-07-26
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.403 Å)
主引用文献Immune evasion by a staphylococcal inhibitor of myeloperoxidase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7NEC
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BU of 7nec by Molmil
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217
分子名称: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma
著者Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
登録日2021-02-03
公開日2021-06-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
4B1G
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BU of 4b1g by Molmil
Structure of unliganded human PARG catalytic domain
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, SULFATE ION
著者Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M.
登録日2012-07-10
公開日2012-12-19
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
4B1H
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BU of 4b1h by Molmil
Structure of human PARG catalytic domain in complex with ADP-ribose
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, BETA-MERCAPTOETHANOL, GLYCEROL, ...
著者Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Smith, G, Tucker, J.A, Watson, M.
登録日2012-07-10
公開日2012-12-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012

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