5NGU
 
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-20 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHH
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHO
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHV
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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6KVE
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3MTE
 | | Crystal Structure of 16S rRNA Methyltranferase | | Descriptor: | 16S rRNA methylase, S-ADENOSYLMETHIONINE | | Authors: | Macmaster, R.A, Conn, G.L, Zelinskaya, N. | | Deposit date: | 2010-04-30 | | Release date: | 2010-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.805 Å) | | Cite: | Structural insights into the function of aminoglycoside-resistance A1408 16S rRNA methyltransferases from antibiotic-producing and human pathogenic bacteria.
Nucleic Acids Res., 38, 2010
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5NHL
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHF
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2017-05-10 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHJ
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHP
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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7Z3U
 | | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, Calpetin, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7Z58
 | | Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin | | Descriptor: | 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-08 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7Z3T
 | | Crystal structure of apo human Cathepsin L | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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1STS
 | | STREPTAVIDIN DIMERIZED BY DISULFIDE-BONDED PEPTIDE FCHPQNT-NH2 DIMER | | Descriptor: | FCHPQNT-NH2, STREPTAVIDIN | | Authors: | Katz, B.A, Cass, R.T, Liu, B, Arze, R, Collins, N. | | Deposit date: | 1995-09-12 | | Release date: | 1996-03-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Topochemical catalysis achieved by structure-based ligand design.
J.Biol.Chem., 270, 1995
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1STR
 | | STREPTAVIDIN DIMERIZED BY DISULFIDE-BONDED PEPTIDE AC-CHPQNT-NH2 DIMER | | Descriptor: | AC-CHPQNT-NH2, STREPTAVIDIN | | Authors: | Katz, B.A, Cass, R.T, Liu, B, Arze, R, Collins, N. | | Deposit date: | 1995-09-12 | | Release date: | 1996-03-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Topochemical catalysis achieved by structure-based ligand design.
J.Biol.Chem., 270, 1995
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4ZHX
 | | Novel binding site for allosteric activation of AMPK | | Descriptor: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol, 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-2, ... | | Authors: | Langendorf, C.G, Ngoei, K.R, Issa, S.M.A, Ling, N, Gorman, M.A, Parker, M.W, Sakamoto, K, Scott, J.W, Oakhill, J.S, Kemp, B.E. | | Deposit date: | 2015-04-27 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structural basis of allosteric and synergistic activation of AMPK by furan-2-phosphonic derivative C2 binding.
Nat Commun, 7, 2016
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1XNK
 | | Beta-1,4-xylanase from Chaetomium thermophilum complexed with methyl thioxylopentoside | | Descriptor: | 4-thio-beta-D-xylopyranose-(1-4)-4-thio-beta-D-xylopyranose-(1-4)-methyl 4-thio-alpha-D-xylopyranoside, SULFATE ION, endoxylanase 11A | | Authors: | Hakanpaa, J, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2004-10-05 | | Release date: | 2005-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Determination of thioxylo-oligosaccharide binding to family 11 xylanases using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry and X-ray crystallography
FEBS J., 272, 2005
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5OYN
 | | Crystal structure of D-xylonate dehydratase in holo-form | | Descriptor: | Dehydratase, IlvD/Edd family, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Rahman, M.M, Rouvinen, J, Hakulinen, N. | | Deposit date: | 2017-09-11 | | Release date: | 2018-01-24 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The crystal structure of D-xylonate dehydratase reveals functional features of enzymes from the Ilv/ED dehydratase family.
Sci Rep, 8, 2018
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7NO8
 | | Structure of the mature RSV CA lattice: Group I, pentamer-hexamer interface, class 1"6 | | Descriptor: | Capsid protein p27, alternate cleaved 1 | | Authors: | Obr, M, Ricana, C.L, Nikulin, N, Feathers, J.-P.R, Klanschnig, M, Thader, A, Johnson, M.C, Vogt, V.M, Schur, F.K.M, Dick, R.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (7.9 Å) | | Cite: | Structure of the mature Rous sarcoma virus lattice reveals a role for IP6 in the formation of the capsid hexamer.
Nat Commun, 12, 2021
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7NOM
 | | Structure of the mature RSV CA lattice: Group IV, hexamer-hexamer interface, class 4'Beta | | Descriptor: | Capsid protein p27, alternate cleaved 1 | | Authors: | Obr, M, Ricana, C.L, Nikulin, N, Feathers, J.-P.R, Klanschnig, M, Thader, A, Johnson, M.C, Vogt, V.M, Schur, F.K.M, Dick, R.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (6.7 Å) | | Cite: | Structure of the mature Rous sarcoma virus lattice reveals a role for IP6 in the formation of the capsid hexamer.
Nat Commun, 12, 2021
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7NO1
 | | Structure of the mature RSV CA lattice: T=3 CA icosahedron | | Descriptor: | Capsid protein p27, alternate cleaved 1 | | Authors: | Obr, M, Ricana, C.L, Nikulin, N, Feathers, J.-P.R, Klanschnig, M, Thader, A, Johnson, M.C, Vogt, V.M, Schur, F.K.M, Dick, R.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (7.6 Å) | | Cite: | Structure of the mature Rous sarcoma virus lattice reveals a role for IP6 in the formation of the capsid hexamer.
Nat Commun, 12, 2021
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7NOE
 | | Structure of the mature RSV CA lattice: Group III, hexamer-hexamer interface, class 3'5 | | Descriptor: | Capsid protein p27, alternate cleaved 1 | | Authors: | Obr, M, Ricana, C.L, Nikulin, N, Feathers, J.-P.R, Klanschnig, M, Thader, A, Johnson, M.C, Vogt, V.M, Schur, F.K.M, Dick, R.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (7.5 Å) | | Cite: | Structure of the mature Rous sarcoma virus lattice reveals a role for IP6 in the formation of the capsid hexamer.
Nat Commun, 12, 2021
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7NO2
 | | Structure of the mature RSV CA lattice: hexamer derived from tubes (C2-symmetric) | | Descriptor: | Capsid protein p27, alternate cleaved 1 | | Authors: | Obr, M, Ricana, C.L, Nikulin, N, Feathers, J.-P.R, Klanschnig, M, Thader, A, Johnson, M.C, Vogt, V.M, Schur, F.K.M, Dick, R.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structure of the mature Rous sarcoma virus lattice reveals a role for IP6 in the formation of the capsid hexamer.
Nat Commun, 12, 2021
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7NOG
 | | Structure of the mature RSV CA lattice: Group III, hexamer-hexamer interface, class 4'5 | | Descriptor: | Capsid protein p27, alternate cleaved 1 | | Authors: | Obr, M, Ricana, C.L, Nikulin, N, Feathers, J.-P.R, Klanschnig, M, Thader, A, Johnson, M.C, Vogt, V.M, Schur, F.K.M, Dick, R.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (7.8 Å) | | Cite: | Structure of the mature Rous sarcoma virus lattice reveals a role for IP6 in the formation of the capsid hexamer.
Nat Commun, 12, 2021
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7NOD
 | | Structure of the mature RSV CA lattice: Group III, hexamer-hexamer interface, class 3'4 | | Descriptor: | Capsid protein p27, alternate cleaved 1 | | Authors: | Obr, M, Ricana, C.L, Nikulin, N, Feathers, J.-P.R, Klanschnig, M, Thader, A, Johnson, M.C, Vogt, V.M, Schur, F.K.M, Dick, R.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (7.8 Å) | | Cite: | Structure of the mature Rous sarcoma virus lattice reveals a role for IP6 in the formation of the capsid hexamer.
Nat Commun, 12, 2021
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