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4BW5
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BU of 4bw5 by Molmil
Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1)
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CADMIUM ION, POTASSIUM CHANNEL SUBFAMILY K MEMBER 10, ...
Authors:Pike, A.C.W, Dong, Y.Y, Dong, L, Quigley, A, Shrestha, L, Mukhopadhyay, S, Strain-Damerell, C, Goubin, S, Grieben, M, Shintre, C.A, Mackenzie, A, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N, Carpenter, E.P.
Deposit date:2013-06-30
Release date:2013-07-31
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:K2P Channel Gating Mechanisms Revealed by Structures of Trek-2 and a Complex with Prozac
Science, 347, 2015
4ASC
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BU of 4asc by Molmil
Crystal structure of the Kelch domain of human KBTBD5
Descriptor: 1,2-ETHANEDIOL, KELCH REPEAT AND BTB DOMAIN-CONTAINING PROTEIN 5
Authors:Canning, P, Ayinampudi, V, Krojer, T, Strain-Damerell, C, Raynor, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC)
Deposit date:2012-04-30
Release date:2012-05-09
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
4CVH
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BU of 4cvh by Molmil
Crystal structure of human isoprenoid synthase domain-containing protein
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, ISOPRENOID SYNTHASE DOMAIN-CONTAINING PROTEIN, ...
Authors:Kopec, J, Froese, D.S, Krojer, T, Newman, J, Kiyani, W, Goubin, S, Strain-Damerell, C, Vollmar, M, von Delft, F, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Lefeber, D.J, Yue, W.W.
Deposit date:2014-03-27
Release date:2015-02-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Human Ispd is a Cytidyltransferase Required for Dystroglycan O-Mannosylation.
Chem.Biol., 22, 2015
5FUN
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BU of 5fun by Molmil
Crystal structure of human JARID1B in complex with GSK467
Descriptor: 1,2-ETHANEDIOL, 2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Srikannathasan, V, Johansson, C, Gileadi, C, Kopec, J, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Oppermann, U.
Deposit date:2016-01-28
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5FPU
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BU of 5fpu by Molmil
Crystal structure of human JARID1B in complex with GSKJ1
Descriptor: 1,2-ETHANEDIOL, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Srikannathasan, V, Nowak, R, Johansson, C, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.
Deposit date:2015-12-03
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
6GY5
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BU of 6gy5 by Molmil
Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Death-associated protein kinase 1, ...
Authors:Chen, Z, Hozjan, V, Strain-Damerell, C, Williams, E, Wang, D, Cooper, C.D.O, Sanvitale, C.E, Fairhead, M, Carpenter, E.P, Pike, A.C.W, Krojer, T, Srikannathasan, V, Sorrell, F, Johansson, C, Mathea, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
Deposit date:2018-06-28
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.086 Å)
Cite:Structural Basis for Recruitment of DAPK1 to the KLHL20 E3 Ligase.
Structure, 27, 2019
6GRU
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BU of 6gru by Molmil
Crystal structure of human NUDT5
Descriptor: 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ...
Authors:Dubianok, Y, Collins, P, Krojer, T, Fairhead, M, MacLean, E, Diaz Saez, L, Strain-Damerell, C, Elkins, J, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F, Structural Genomics Consortium (SGC)
Deposit date:2018-06-12
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal structure of human NUDT5
To Be Published
4BZY
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BU of 4bzy by Molmil
Crystal structure of human glycogen branching enzyme (GBE1)
Descriptor: 1,4-ALPHA-GLUCAN-BRANCHING ENZYME
Authors:Froese, D.S, Krojer, T, Goubin, S, Strain-Damerell, C, Mahajan, P, von Delft, F, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Yue, W.W.
Deposit date:2013-07-30
Release date:2013-09-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural Basis of Glycogen Branching Enzyme Deficiency and Pharmacologic Rescue by Rational Peptide Design.
Hum.Mol.Genet., 24, 2015
5FPV
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BU of 5fpv by Molmil
Crystal structure of human JMJD2A in complex with compound KDOAM20A
Descriptor: 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, ...
Authors:Srikannathasan, V, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.
Deposit date:2015-12-03
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5REC
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BU of 5rec by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559
Descriptor: 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RER
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BU of 5rer by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615
Descriptor: 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFB
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BU of 5rfb by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFR
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BU of 5rfr by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169
Descriptor: 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGJ
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BU of 5rgj by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425)
Descriptor: (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGP
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BU of 5rgp by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771)
Descriptor: 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REH
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BU of 5reh by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846
Descriptor: 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REX
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BU of 5rex by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287
Descriptor: 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF6
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BU of 5rf6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854
Descriptor: 3C-like proteinase, 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFK
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BU of 5rfk by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-acetylpiperidin-4-yl)benzamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RG2
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BU of 5rg2 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-18
Release date:2020-04-15
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGI
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BU of 5rgi by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z369936976 (Mpro-x0397)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGM
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BU of 5rgm by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102142 (Mpro-x0708)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-04-07
Release date:2020-04-15
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5R81
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BU of 5r81 by Molmil
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110
Descriptor: 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F.
Deposit date:2020-03-03
Release date:2020-03-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REA
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BU of 5rea by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226
Descriptor: (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RES
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BU of 5res by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281
Descriptor: 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020

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