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4D2S
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BU of 4d2s by Molmil
Human TTK in complex with a Dyrk1B inhibitor
Descriptor: DUAL SPECIFICITY PROTEIN KINASE TTK, N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
Authors:Debreczeni, J.E, Kettle, J.G, Ballard, P, Bardelle, C, Butterworth, S, Colclough, N, Critchlow, S.E, Fairley, G, Fillery, S, Graham, M.A, Goodwin, L, Guichard, S, Hudson, K, Mahmood, A, Vincent, J, Ward, R.A, Whittaker, D.
Deposit date:2014-05-12
Release date:2015-04-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis.
J.Med.Chem., 58, 2015
5NHF
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BU of 5nhf by Molmil
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:2024-10-16
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
5NHJ
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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
5NHP
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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
5NHL
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BU of 5nhl by Molmil
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
5NHH
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BU of 5nhh by Molmil
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
5NHO
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BU of 5nho by Molmil
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
5NHV
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BU of 5nhv by Molmil
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
5NGU
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BU of 5ngu by Molmil
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
2BZL
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BU of 2bzl by Molmil
CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE N14 AT 1. 65 A RESOLUTION
Descriptor: 1,2-ETHANEDIOL, SULFATE ION, TYROSINE-PROTEIN PHOSPHATASE, ...
Authors:Debreczeni, J.E, Barr, A, Eswaran, J, Das, S, Burgess, N, Longman, E, Fedorov, O, Gileadi, O, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, Knapp, S.
Deposit date:2005-08-18
Release date:2005-09-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal Structure of Human Protein Tyrosine Phosphatase 14 (Ptpn14) at 1.65-A Resolution.
Proteins, 63, 2006
2CDZ
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BU of 2cdz by Molmil
CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 IN COMPLEX WITH CGP74514A
Descriptor: CHLORIDE ION, N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE, SERINE/THREONINE-PROTEIN KINASE PAK 4, ...
Authors:Debreczeni, J.E, Ugochukwu, E, Eswaran, J, Filippakopoulos, P, Das, S, Fedorov, O, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, von Delft, F, Knapp, S.
Deposit date:2006-01-31
Release date:2006-02-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
2C7S
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BU of 2c7s by Molmil
Crystal structure of human protein tyrosine phosphatase kappa at 1.95A resolution
Descriptor: ACETATE ION, RECEPTOR-TYPE TYROSINE-PROTEIN PHOSPHATASE KAPPA
Authors:Debreczeni, J.E, Ugochukwu, E, Eswaran, J, Barr, A, Das, S, Burgess, N, Gileadi, O, Longman, E, von Delft, F, Knapp, S, Sundstron, M, Arrowsmith, C, Weigelt, J, Edwards, A.
Deposit date:2005-11-28
Release date:2007-01-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The crystal structure of human receptor protein tyrosine phosphatase kappa phosphatase domain 1.
Protein Sci., 15, 2006
2BV5
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BU of 2bv5 by Molmil
CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE PTPN5 AT 1.8A RESOLUTION
Descriptor: GLYCEROL, SULFATE ION, TYROSINE-PROTEIN PHOSPHATASE, ...
Authors:Debreczeni, J.E, Barr, A.J, Eswaran, J, Smee, C, Burgess, N, Gileadi, O, von Delft, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Knapp, S.
Deposit date:2005-06-22
Release date:2005-07-14
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures and inhibitor identification for PTPN5, PTPRR and PTPN7: a family of human MAPK-specific protein tyrosine phosphatases.
Biochem. J., 395, 2006
2BVA
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BU of 2bva by Molmil
Crystal structure of the human P21-activated kinase 4
Descriptor: P21-ACTIVATED KINASE 4
Authors:Debreczeni, J.E, Bunkoczi, G, Eswaran, J, Filippakopoulos, P, Das, S, Fedorov, O, Sundstrom, M, Arrowsmith, C, Edwards, A, von Delft, F, Knapp, S.
Deposit date:2005-06-23
Release date:2005-07-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
2C9W
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BU of 2c9w by Molmil
CRYSTAL STRUCTURE OF SOCS-2 IN COMPLEX WITH ELONGIN-B AND ELONGIN-C AT 1.9A RESOLUTION
Descriptor: NICKEL (II) ION, SULFATE ION, SUPPRESSOR OF CYTOKINE SIGNALING 2, ...
Authors:Debreczeni, J.E, Bullock, A, Amos, A, Savitsky, P, Barr, A, Burgess, N, Sundstrom, M, Weigelt, J, Arrowsmith, C, Edwards, A, Knapp, S.
Deposit date:2005-12-14
Release date:2006-02-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the SOCS2-elongin C-elongin B complex defines a prototypical SOCS box ubiquitin ligase.
Proc. Natl. Acad. Sci. U.S.A., 103, 2006
2IZV
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BU of 2izv by Molmil
CRYSTAL STRUCTURE OF SOCS-4 IN COMPLEX WITH ELONGIN-B AND ELONGIN-C AT 2.55A RESOLUTION
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ...
Authors:Debreczeni, J.E, Bullock, A, Papagrigoriou, E, Turnbull, A, Pike, A.C.W, Gorrec, F, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, Knapp, S.
Deposit date:2006-07-26
Release date:2006-08-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structure of the SOCS4-ElonginB/C complex reveals a distinct SOCS box interface and the molecular basis for SOCS-dependent EGFR degradation.
Structure, 15, 2007
2IVX
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BU of 2ivx by Molmil
Crystal structure of human cyclin T2 at 1.8 A resolution
Descriptor: 1,2-ETHANEDIOL, CYCLIN-T2
Authors:Debreczeni, J.E, Bullock, A.N, Fedorov, O, Savitsky, P, Berridge, G, Das, S, Pike, A.C.W, Turnbull, A, Ugochukwu, E, Papagrigoriou, E, Gorrec, F, Sundstrom, M, Edwards, A, Arrowsmith, C, Weigelt, J, von Delft, F, Knapp, S.
Deposit date:2006-06-21
Release date:2006-07-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The structure of P-TEFb (CDK9/cyclin T1), its complex with flavopiridol and regulation by phosphorylation.
EMBO J., 27, 2008
2PPI
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BU of 2ppi by Molmil
Structure of the BTB (Tramtrack and Bric a brac) domain of human Gigaxonin
Descriptor: Gigaxonin
Authors:Amos, A, Turnbull, A.P, Tickle, J, Keates, T, Bullock, A, Savitsky, P, Burgess-Brown, N, Debreczeni, J.E, Ugochukwu, E, Umeano, C, Pike, A.C.W, Papagrigoriou, E, Sundstrom, M, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2007-04-30
Release date:2007-05-08
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the BTB (Tramtrack and Bric a brac) domain of human Gigaxonin.
To be Published
2A3K
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BU of 2a3k by Molmil
Crystal Structure of the Human Protein Tyrosine Phosphatase, PTPN7 (HePTP, Hematopoietic Protein Tyrosine Phosphatase)
Descriptor: PHOSPHATE ION, protein tyrosine phosphatase, non-receptor type 7, ...
Authors:Barr, A, Turnbull, A.P, Das, S, Eswaran, J, Debreczeni, J.E, Longmann, E, Smee, C, Burgess, N, Gileadi, O, Sundstrom, M, Arrowsmith, C, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2005-06-24
Release date:2005-07-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:The crystal structure of human receptor protein tyrosine phosphatase kappa phosphatase domain 1.
Protein Sci., 15, 2006
4UU9
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BU of 4uu9 by Molmil
Crystal structure of the human c5a in complex with MEDI7814 a neutralising antibody
Descriptor: COMPLEMENT C5, MEDI7814, SULFATE ION
Authors:Colley, C, Sridharan, S, Dobson, C, Popovic, B, Debreczeni, J.E, Hargreaves, D, Edwards, B, Brennan, J, England, L, Fung, S, An Eghobamien, L, Sivars, U, Woods, R, Flavell, L, Renshaw, G.J, Wickson, K, Wilkinson, T, Davies, R, Bonnell, J, Warrener, P, Howes, R, Vaughan, T.
Deposit date:2014-07-25
Release date:2015-08-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure and characterization of a high affinity C5a monoclonal antibody that blocks binding to C5aR1 and C5aR2 receptors.
MAbs, 10, 2018
3C8P
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BU of 3c8p by Molmil
X-ray structure of Viscotoxin A1 from Viscum album L.
Descriptor: Viscotoxin A1
Authors:Pal, A, Debreczeni, J.E, Sevvana, M, Gruene, T, Kahle, B, Zeeck, A, Sheldrick, G.M.
Deposit date:2008-02-13
Release date:2008-06-17
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structures of viscotoxins A1 and B2 from European mistletoe solved using native data alone
Acta Crystallogr.,Sect.D, 64, 2008
2WOT
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BU of 2wot by Molmil
ALK5 IN COMPLEX WITH 4-((5,6-dimethyl-2-(2-pyridyl)-3-pyridyl)oxy)-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
Descriptor: 1,2-ETHANEDIOL, 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE, TGF-BETA RECEPTOR TYPE-1
Authors:Norman, R.A, Debreczeni, J.E, Goldberg, F.W, Ward, R.A, Finlay, R, Powell, S.J, Roberts, N.J, Dishington, A.P, Gingell, H.J, Wickson, K.F, Roberts, A.L.
Deposit date:2009-07-28
Release date:2009-09-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5).
J.Med.Chem., 52, 2009
5FV7
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BU of 5fv7 by Molmil
Human Fen1 in complex with an N-hydroxyurea compound
Descriptor: 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione, FLAP ENDONUCLEASE 1, MAGNESIUM ION
Authors:Exell, J.C, Thompson, M.J, Finger, L.D, Shaw, S.K, Abbott, W.M, McWhirter, C, Debreczeni, J.E, Jones, C.D, Nissink, J.W.M, Ward, T.A, Sioberg, C.W.L, Molina, D.M, Durant, S.T, Grasby, J.A.
Deposit date:2016-02-03
Release date:2016-08-17
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Cellular Active N-Hydroxyurea Fen1 Inhibitors Block Substrate Entry to the Active Site
Nat.Chem.Biol., 12, 2016
1W7Z
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BU of 1w7z by Molmil
Crystal structure of the free (uncomplexed) Ecballium elaterium trypsin inhibitor (EETI-II)
Descriptor: FORMIC ACID, SODIUM ION, TRYPSIN INHIBITOR II
Authors:Kraetzner, R, Debreczeni, J.E, Pape, T, Kolmar, H, Schneider, T.R, Uson, I, Scheldrick, G.M.
Deposit date:2004-09-14
Release date:2005-11-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structure of Ecballium Elaterium Trypsin Inhibitor II (Eeti-II): A Rigid Molecular Scaffold
Acta Crystallogr.,Sect.D, 61, 2005
2NZL
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BU of 2nzl by Molmil
Crystal structure of human hydroxyacid oxidase 1
Descriptor: FLAVIN MONONUCLEOTIDE, GLYOXYLIC ACID, Hydroxyacid oxidase 1
Authors:Ugochukwu, E, Kavanagh, K, Pilka, E, Berridge, G, Debreczeni, J.E, Papagrigoriou, E, Turnbull, A, Niesen, F, Gileadi, O, von Delft, F, Sundstrom, M, Arrowsmith, C.H, Weigelt, J, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC)
Deposit date:2006-11-24
Release date:2006-12-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal structure of human hydroxyacid oxidase 1
To be Published

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