7E4T
 
 | | Human TRPC5 apo state structure at 3 angstrom | | Descriptor: | (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CALCIUM ION, ... | | Authors: | Chen, L, Song, K, Wei, M, Guo, W. | | Deposit date: | 2021-02-15 | | Release date: | 2021-03-31 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis for human TRPC5 channel inhibition by two distinct inhibitors.
Elife, 10, 2021
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7D4P
 | | Structure of human TRPC5 in complex with clemizole | | Descriptor: | (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole, ... | | Authors: | Chen, L, Song, K, Wei, M, Guo, W. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-31 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis for human TRPC5 channel inhibition by two distinct inhibitors.
Elife, 10, 2021
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7D4Q
 | | Structure of human TRPC5 in complex with HC-070 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione, CALCIUM ION, ... | | Authors: | Chen, L, Song, K, Wei, M, Guo, W. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-31 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structural basis for human TRPC5 channel inhibition by two distinct inhibitors.
Elife, 10, 2021
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6T39
 | | Crystal structure of rsEGFP2 in its off-state determined by SFX | | Descriptor: | Green fluorescent protein | | Authors: | Woodhouse, J, Coquelle, N, Adam, V, Barends, T.R.M, De La Mora, E, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | | Deposit date: | 2019-10-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Photoswitching mechanism of a fluorescent protein revealed by time-resolved crystallography and transient absorption spectroscopy.
Nat Commun, 11, 2020
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6T3A
 | | Difference-refined structure of rsEGFP2 10 ns following 400-nm laser irradiation of the off-state determined by SFX | | Descriptor: | Green fluorescent protein | | Authors: | Woodhouse, J, Coquelle, N, Adam, V, Barends, T.R.M, De La Mora, E, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | | Deposit date: | 2019-10-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Photoswitching mechanism of a fluorescent protein revealed by time-resolved crystallography and transient absorption spectroscopy.
Nat Commun, 11, 2020
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8C76
 | | Light-state 2.5 Angstrom wild-type X-ray crystal structure of the cobalamin binding domain belonging to a light-dependent transcription regulator TtCarH obtained under aerobic conditions from a form 2 crystal illuminated during 5 s | | Descriptor: | COBALAMIN, Probable transcriptional regulator | | Authors: | Rios-Santacruz, R, Colletier, J.P, Schiro, G, Weik, M. | | Deposit date: | 2023-01-12 | | Release date: | 2023-08-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Redox driven B 12 -ligand switch drives CarH photoresponse.
Nat Commun, 14, 2023
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8C73
 | | Dark state 1.8 Angstrom crystal structure of cobalamin binding domain belonging to a light-dependent transcription regulator TtCarH obtained under aerobic condition form ll | | Descriptor: | 5'-DEOXYADENOSINE, COBALAMIN, Probable transcriptional regulator | | Authors: | Rios-Santacruz, R, Colletier, J.P, Schiro, G, Weik, M. | | Deposit date: | 2023-01-12 | | Release date: | 2023-08-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Redox driven B 12 -ligand switch drives CarH photoresponse.
Nat Commun, 14, 2023
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6TP4
 | | Crystal structure of the Orexin-1 receptor in complex with ACT-462206 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-12 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.011 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TPG
 | | Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution | | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.741 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TP6
 | | Crystal structure of the Orexin-1 receptor in complex with filorexant | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CHLORIDE ION, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-12 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.338 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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4W1R
 | | KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 9.24 MGy TEMP 150K | | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | | Authors: | Jackson, C.J, Carr, P.D, Weik, M, Huber, T, Meirelles, T, Correy, G. | | Deposit date: | 2014-08-14 | | Release date: | 2015-08-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography
Structure, 24, 2016
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6TQ4
 | | Crystal structure of the Orexin-1 receptor in complex with Compound 16 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TOS
 | | Crystal structure of the Orexin-1 receptor in complex with GSK1059865 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TQ6
 | | Crystal structure of the Orexin-1 receptor in complex with Compound 14 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.546 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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1YJ5
 | | Molecular architecture of mammalian polynucleotide kinase, a DNA repair enzyme | | Descriptor: | 5' polynucleotide kinase-3' phosphatase FHA domain, 5' polynucleotide kinase-3' phosphatase catalytic domain, SULFATE ION | | Authors: | Bernstein, N.K, Williams, R.S, Rakovszky, M.L, Cui, D, Green, R, Karimi-Busheri, F, Mani, R.S, Galicia, S, Koch, C.A, Cass, C.E, Durocher, D, Weinfeld, M, Glover, J.N.M. | | Deposit date: | 2005-01-13 | | Release date: | 2005-03-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The molecular architecture of the mammalian DNA repair enzyme, polynucleotide kinase.
Mol.Cell, 17, 2005
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1YJM
 | | Crystal structure of the FHA domain of mouse polynucleotide kinase in complex with an XRCC4-derived phosphopeptide. | | Descriptor: | 12-mer peptide from DNA-repair protein XRCC4, Polynucleotide 5'-hydroxyl-kinase | | Authors: | Bernstein, N.K, Williams, R.S, Rakovszky, M.L, Cui, D, Green, R, Karimi-Busheri, F, Mani, R.S, Galicia, S, Koch, C.A, Cass, C.E, Durocher, D, Weinfeld, M, Glover, J.N.M. | | Deposit date: | 2005-01-14 | | Release date: | 2005-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The molecular architecture of the mammalian DNA repair enzyme, polynucleotide kinase.
Mol.Cell, 17, 2005
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4MD2
 | | Ground state of bacteriorhodopsin from Halobacterium salinarum | | Descriptor: | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, ... | | Authors: | Borshchevskiy, V, Erofeev, I, Round, E, Weik, M, Ishchenko, A, Gushchin, I, Mishin, A, Bueldt, G, Gordeliy, V. | | Deposit date: | 2013-08-22 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Low-dose X-ray radiation induces structural alterations in proteins.
Acta Crystallogr.,Sect.D, 70, 2014
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1K4Q
 | | Human Glutathione Reductase Inactivated by Peroxynitrite | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Glutathione Reductase | | Authors: | Savvides, S.N, Scheiwein, M, Boehme, C.C, Arteel, G.E, Karplus, P.A, Becker, K, Schirmer, R.H. | | Deposit date: | 2001-10-08 | | Release date: | 2002-01-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the antioxidant enzyme glutathione reductase inactivated by peroxynitrite.
J.Biol.Chem., 277, 2002
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2WG1
 | | TERNARY COMPLEX OF THE AGED CONJUGATE OF TORPEDO CALIFORNICA ACEYLCHOLINESTERASE WITH SOMAN AND 2-PAM | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Sanson, B, Nachon, F, Colletier, J.P, Froment, M.T, Toker, L, Greenblatt, H.M, Sussman, J.L, Ashani, Y, Masson, P, Silman, I, Weik, M. | | Deposit date: | 2009-04-15 | | Release date: | 2009-08-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime.
J.Med.Chem., 52, 2009
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2WFZ
 | | NON-AGED CONJUGATE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE WITH SOMAN | | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sanson, B, Nachon, F, Colletier, J.P, Froment, M.T, Toker, L, Greenblatt, H.M, Sussman, J.L, Ashani, Y, Masson, P, Silman, I, Weik, M. | | Deposit date: | 2009-04-15 | | Release date: | 2009-08-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime.
J.Med.Chem., 52, 2009
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2VT6
 | | Native Torpedo californica acetylcholinesterase collected with a cumulated dose of 9400000 Gy | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, CHLORIDE ION, ... | | Authors: | Colletier, J.P, Bourgeois, D, Sanson, B, Fournier, D, Sussman, J.L, Silman, I, Weik, M. | | Deposit date: | 2008-05-09 | | Release date: | 2008-07-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Shoot-and-Trap: Use of Specific X-Ray Damage to Study Structural Protein Dynamics by Temperature-Controlled Cryo-Crystallography.
Proc.Natl.Acad.Sci.USA, 105, 2008
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2WG2
 | | NON-AGED CONJUGATE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE WITH SOMAN (ALTERNATIVE REFINEMENT) | | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sanson, B, Nachon, F, Colletier, J.P, Froment, M.T, Toker, L, Greenblatt, H.M, Sussman, J.L, Ashani, Y, Masson, P, Silman, I, Weik, M. | | Deposit date: | 2009-04-15 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime.
J.Med.Chem., 52, 2009
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2J4C
 | | Structure of human Butyrylcholinesterase in complex with 10mM HgCl2 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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, ... | | Authors: | Colletier, J.P, Frasco, M.F, Carvalho, F, Guilhermino, L, Stojan, J, Fournier, D, Weik, M. | | Deposit date: | 2006-08-28 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Mechanisms of Cholinesterase Inhibition by Inorganic Mercury.
FEBS J., 274, 2007
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7NEV
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2021-02-05 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7O7D
 | | Crystal structure of rsEGFP2 mutant V151A in the fluorescent on-state determined by synchrotron radiation at 100K | | Descriptor: | Green fluorescent protein | | Authors: | Woodhouse, J, Adam, V, Hadjidemetriou, K, Colletier, J.-P, Weik, M. | | Deposit date: | 2021-04-13 | | Release date: | 2022-07-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Rational Control of Off-State Heterogeneity in a Photoswitchable Fluorescent Protein Provides Switching Contrast Enhancement.
Chemphyschem, 23, 2022
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