1A5N
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![BU of 1a5n by Molmil](/molmil-images/mine/1a5n) | K217A VARIANT OF KLEBSIELLA AEROGENES UREASE, CHEMICALLY RESCUED BY FORMATE AND NICKEL | Descriptor: | FORMIC ACID, NICKEL (II) ION, UREASE (ALPHA SUBUNIT), ... | Authors: | Pearson, M.A, Schaller, R.A, Michel, L.O, Karplus, P.A, Hausinger, R.P. | Deposit date: | 1998-02-17 | Release date: | 1998-05-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Chemical rescue of Klebsiella aerogenes urease variants lacking the carbamylated-lysine nickel ligand. Biochemistry, 37, 1998
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6OIA
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![BU of 6oia by Molmil](/molmil-images/mine/6oia) | (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase | Descriptor: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid, GLYCEROL, Ornithine aminotransferase, ... | Authors: | Catlin, D.S, Liu, D, Moschitto, M.J, Doubleday, P.F, Kelleher, N, Silverman, R.B. | Deposit date: | 2019-04-09 | Release date: | 2019-09-18 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (1.777 Å) | Cite: | Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid. J.Am.Chem.Soc., 141, 2019
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5HYP
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![BU of 5hyp by Molmil](/molmil-images/mine/5hyp) | |
4X8D
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![BU of 4x8d by Molmil](/molmil-images/mine/4x8d) | Ergothioneine-biosynthetic sulfoxide synthase EgtB in complex with N,N-dimethyl-histidine and gamma-glutamyl-cysteine | Descriptor: | CALCIUM ION, CHLORIDE ION, GAMMA-GLUTAMYLCYSTEINE, ... | Authors: | Vit, A, Goncharenko, K.V, Blankenfeldt, W, Seebeck, F.P. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl., 54, 2015
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5RE4
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![BU of 5re4 by Molmil](/molmil-images/mine/5re4) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)acetamide | 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 (1.88 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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3VCR
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![BU of 3vcr by Molmil](/molmil-images/mine/3vcr) | Crystal structure of a putative Kdpg (2-keto-3-deoxy-6-phosphogluconate) aldolase from Oleispira antarctica | Descriptor: | PYRUVIC ACID, putative Kdpg (2-keto-3-deoxy-6-phosphogluconate) aldolase | Authors: | Stogios, P.J, Kagan, O, Di Leo, R, Yim, V, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-01-04 | Release date: | 2012-01-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Genome sequence and functional genomic analysis of the oil-degrading bacterium Oleispira antarctica. Nat Commun, 4, 2013
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7Z52
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![BU of 7z52 by Molmil](/molmil-images/mine/7z52) | Human NEXT dimer - focused reconstruction of the single MTR4 | Descriptor: | Exosome RNA helicase MTR4, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, RNA (5'-R(P*UP*UP*UP*UP*U)-3'), ... | Authors: | Gerlach, P, Lingaraju, M, Salerno-Kochan, A, Bonneau, F, Basquin, J, Conti, E. | Deposit date: | 2022-03-07 | Release date: | 2022-06-22 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure and regulation of the nuclear exosome targeting complex guides RNA substrates to the exosome. Mol.Cell, 82, 2022
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5REL
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![BU of 5rel by Molmil](/molmil-images/mine/5rel) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340 | Descriptor: | 1-{4-[(3-methylphenyl)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 (1.62 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RF1
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![BU of 5rf1 by Molmil](/molmil-images/mine/5rf1) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830 | Descriptor: | 3C-like proteinase, 4-bromobenzene-1-sulfonamide, 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
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1QOV
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![BU of 1qov by Molmil](/molmil-images/mine/1qov) | PHOTOSYNTHETIC REACTION CENTER MUTANT WITH ALA M260 REPLACED WITH TRP (CHAIN M, A260W) | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | Authors: | McAuley, K.E, Fyfe, P.K, Ridge, J.P, Isaacs, N.W, Cogdell, R.J, Jones, M.R. | Deposit date: | 1999-11-17 | Release date: | 1999-12-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Details of an Interaction between Cardiolipin and an Integral Membrane Protein Proc.Natl.Acad.Sci.USA, 96, 1999
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5RFF
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![BU of 5rff by Molmil](/molmil-images/mine/5rff) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704 | Descriptor: | 1-{4-[(4-chlorophenyl)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: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RE9
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![BU of 5re9 by Molmil](/molmil-images/mine/5re9) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836 | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, 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 (1.72 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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1A5K
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![BU of 1a5k by Molmil](/molmil-images/mine/1a5k) | K217E VARIANT OF KLEBSIELLA AEROGENES UREASE | Descriptor: | UREASE (ALPHA SUBUNIT), UREASE (BETA SUBUNIT), UREASE (GAMMA SUBUNIT) | Authors: | Pearson, M.A, Schaller, R.A, Michel, L.O, Karplus, P.A, Hausinger, R.P. | Deposit date: | 1998-02-17 | Release date: | 1998-05-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Chemical rescue of Klebsiella aerogenes urease variants lacking the carbamylated-lysine nickel ligand. Biochemistry, 37, 1998
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5RFV
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![BU of 5rfv by Molmil](/molmil-images/mine/5rfv) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306 | Descriptor: | 1-[4-(thiophene-2-carbonyl)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 (1.48 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5REP
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![BU of 5rep by Molmil](/molmil-images/mine/5rep) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102201 | Descriptor: | 1-{4-[(2,6-difluorophenyl)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: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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6OKC
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![BU of 6okc by Molmil](/molmil-images/mine/6okc) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C12-crypto Acyl Carrier Protein, AcpP | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, Acyl carrier protein, N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | Authors: | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | Deposit date: | 2019-04-12 | Release date: | 2020-04-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Gating mechanism of elongating beta-ketoacyl-ACP synthases. Nat Commun, 11, 2020
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6TVT
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![BU of 6tvt by Molmil](/molmil-images/mine/6tvt) | Crystal structure of the haemagglutinin mutant (Gln226Leu, Del228) from an H10N7 seal influenza virus isolated in Germany in complex with human receptor analogue 6'-SLN | Descriptor: | 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, ... | Authors: | Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J. | Deposit date: | 2020-01-10 | Release date: | 2020-10-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals. Cell Host Microbe, 28, 2020
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5RF9
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![BU of 5rf9 by Molmil](/molmil-images/mine/5rf9) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356 | Descriptor: | 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone, 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 (1.43 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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6OKG
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![BU of 6okg by Molmil](/molmil-images/mine/6okg) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16-crypto Acyl Carrier Protein, AcpP | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, Acyl carrier protein, N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | Authors: | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | Deposit date: | 2019-04-12 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Gating mechanism of elongating beta-ketoacyl-ACP synthases. Nat Commun, 11, 2020
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5RFL
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![BU of 5rfl by Molmil](/molmil-images/mine/5rfl) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389 | Descriptor: | 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide, 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 (1.64 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFZ
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![BU of 5rfz by Molmil](/molmil-images/mine/5rfz) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(2-chloropyridin-3-yl)acetamide | 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 (1.68 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RGN
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![BU of 5rgn by Molmil](/molmil-images/mine/5rgn) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731) | Descriptor: | 1-{4-[(4-methylphenyl)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 (1.86 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RGS
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![BU of 5rgs by Molmil](/molmil-images/mine/5rgs) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1259086950 (Mpro-x1163) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol | 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 (1.72 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5KV8
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![BU of 5kv8 by Molmil](/molmil-images/mine/5kv8) | Crystal structure of a hPIV haemagglutinin-neuraminidase-inhibitor complex | Descriptor: | 1,2-ETHANEDIOL, 2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto -non-2-enonic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose, ... | Authors: | Dirr, L, El-Deeb, I.M, Chavas, L.M.G, Guillon, P, von Itzstein, M. | Deposit date: | 2016-07-13 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | The impact of the butterfly effect on human parainfluenza virus haemagglutinin-neuraminidase inhibitor design. Sci Rep, 7, 2017
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1A5L
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![BU of 1a5l by Molmil](/molmil-images/mine/1a5l) | K217C VARIANT OF KLEBSIELLA AEROGENES UREASE | Descriptor: | UREASE (ALPHA SUBUNIT), UREASE (BETA SUBUNIT), UREASE (GAMMA SUBUNIT) | Authors: | Pearson, M.A, Schaller, R.A, Michel, L.O, Karplus, P.A, Hausinger, R.P. | Deposit date: | 1998-02-17 | Release date: | 1998-05-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Chemical rescue of Klebsiella aerogenes urease variants lacking the carbamylated-lysine nickel ligand. Biochemistry, 37, 1998
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