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4JGZ
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BU of 4jgz by Molmil
Crystal structure of human coxsackievirus A16 uncoating intermediate (space group I222)
Descriptor: Polyprotein, capsid protein VP1, capsid protein VP2, ...
Authors:Ren, J, Wang, X, Hu, Z, Gao, Q, Sun, Y, Li, X, Porta, C, Walter, T.S, Gilbert, R.J, Zhao, Y, Axford, D, Williams, M, McAuley, K, Rowlands, D.J, Yin, W, Wang, J, Stuart, D.I, Rao, Z, Fry, E.E.
Deposit date:2013-03-04
Release date:2013-06-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Picornavirus uncoating intermediate captured in atomic detail.
Nat Commun, 4, 2013
4JGY
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BU of 4jgy by Molmil
Crystal structure of human coxsackievirus A16 uncoating intermediate (space group P4232)
Descriptor: Polyprotein, capsid protein VP1, capsid protein VP2, ...
Authors:Ren, J, Wang, X, Hu, Z, Gao, Q, Sun, Y, Li, X, Porta, C, Walter, T.S, Gilbert, R.J, Zhao, Y, Axford, D, Williams, M, Mcauley, K, Rowlands, D.J, Yin, W, Wang, J, Stuart, D.I, Rao, Z, Fry, E.E.
Deposit date:2013-03-04
Release date:2013-06-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Picornavirus uncoating intermediate captured in atomic detail.
Nat Commun, 4, 2013
8PFK
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BU of 8pfk by Molmil
RNA structure with 1-methylpseudoridine, C2 space group
Descriptor: MAGNESIUM ION, RNA (12-mer)
Authors:Spingler, B, McAuley, K, Nievergelt, P, Thorn, A.
Deposit date:2023-06-16
Release date:2024-01-31
Method:X-RAY DIFFRACTION (1.321 Å)
Cite:RNA oligomers at atomic resolution containing 1-methylpseudouridine, an essential building block of mRNA vaccines.
Chemmedchem, 2024
8PFQ
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BU of 8pfq by Molmil
RNA structure with 1-methylpseudoridine, P1 space group
Descriptor: Chains: A,B, MAGNESIUM ION
Authors:Spingler, B, McAuley, K, Nievergelt, P, Thorn, A.
Deposit date:2023-06-16
Release date:2024-01-31
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:RNA oligomers at atomic resolution containing 1-methylpseudouridine, an essential building block of mRNA vaccines.
Chemmedchem, 2024
5I3D
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BU of 5i3d by Molmil
Sulfolobus solfataricus beta-glycosidase - E387Y mutant
Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, Beta-galactosidase
Authors:Iglesias-Fernandez, J, Hancock, S.M, Lee, S.S, McAuley, K.E, Fordham-Skelton, A, Rovira, C, Davis, B.D.
Deposit date:2016-02-10
Release date:2017-02-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase.
Nat. Chem. Biol., 13, 2017
6SUZ
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BU of 6suz by Molmil
Human prion protein (PrP) fragment 119-231 (G127V V129 variant) complexed to ICSM 18 (anti-Prp therapeutic antibody) Fab fragment
Descriptor: ICSM 18-ANTI-PRP THERAPEUTIC FAB HEAVY CHAIN, ICSM 18-ANTI-PRP THERAPEUTIC FAB LIGHT CHAIN, Major prion protein, ...
Authors:Conners, R.
Deposit date:2019-09-17
Release date:2020-08-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural effects of the highly protective V127 polymorphism on human prion protein.
Commun Biol, 3, 2020
6SV2
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BU of 6sv2 by Molmil
Human prion protein (PrP) fragment 119-231 (G127V M129 variant) complexed to ICSM 18 (anti-Prp therapeutic antibody) Fab fragment
Descriptor: ICSM 18-ANTI-PRP THERAPEUTIC FAB HEAVY CHAIN, ICSM 18-ANTI-PRP THERAPEUTIC FAB LIGHT CHAIN, Major prion protein, ...
Authors:Conners, R.
Deposit date:2019-09-17
Release date:2020-07-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural effects of the highly protective V127 polymorphism on human prion protein.
Commun Biol, 3, 2020
6Y6Z
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BU of 6y6z by Molmil
Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 1
Descriptor: GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
Authors:Newman, H, Bellini, D, Dowson, C.G.
Deposit date:2020-02-27
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion.
Chem Sci, 11, 2020
6Y6O
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BU of 6y6o by Molmil
Structure of mature activin A with small molecule 42
Descriptor: (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION
Authors:McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M.
Deposit date:2020-02-26
Release date:2021-02-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
6Y6N
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BU of 6y6n by Molmil
Structure of mature activin A with small molecule 2
Descriptor: (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION
Authors:McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M.
Deposit date:2020-02-26
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
6Y6U
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BU of 6y6u by Molmil
Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 6
Descriptor: 2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Bellini, D, Dowson, C.G.
Deposit date:2020-02-27
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
6XVK
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BU of 6xvk by Molmil
Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide
Descriptor: Vascular endothelial growth factor receptor 2, ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
Authors:Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J.
Deposit date:2020-01-22
Release date:2020-05-27
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
6XV9
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BU of 6xv9 by Molmil
Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor
Descriptor: Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
Authors:Ogg, D.J, Howard, T, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J.
Deposit date:2020-01-21
Release date:2020-05-27
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (3.38 Å)
Cite:Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
6XVA
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BU of 6xva by Molmil
Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor bearing an acrylamide
Descriptor: Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
Authors:Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J.
Deposit date:2020-01-21
Release date:2020-05-27
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
6XVB
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BU of 6xvb by Molmil
Crystal structure of the kinase domain of human c-KIT with a cyclic imidate inhibitor covalently bound to Cys788
Descriptor: Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
Authors:Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J.
Deposit date:2020-01-21
Release date:2020-05-27
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
6XVJ
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BU of 6xvj by Molmil
Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor
Descriptor: Vascular endothelial growth factor receptor 2, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
Authors:Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J.
Deposit date:2020-01-22
Release date:2020-05-27
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020

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PDB entries from 2024-03-27

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