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1GKT
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BU of 1gkt by Molmil
Neutron Laue diffraction structure of endothiapepsin complexed with transition state analogue inhibitor H261
Descriptor: ENDOTHIAPEPSIN, INHIBITOR, H261
Authors:Coates, L, Erskine, P.T, Wood, S.P, Myles, D.A.A, Cooper, J.B.
Deposit date:2001-08-20
Release date:2001-11-20
Last modified:2023-11-15
Method:NEUTRON DIFFRACTION (2.1 Å)
Cite:A Neutron Laue Diffraction Study of Endothiapepsin: Implications for the Aspartic Proteinase Mechanism
Biochemistry, 40, 2001
1GVW
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BU of 1gvw by Molmil
Endothiapepsin complex with PD-130,328
Descriptor: ENDOTHIAPEPSIN, N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
Authors:Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B.
Deposit date:2002-02-27
Release date:2002-07-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1 Å)
Cite:Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
J.Mol.Biol., 318, 2002
1GVV
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BU of 1gvv by Molmil
Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes; implications for the Aspartic Proteinase Mechanism
Descriptor: ENDOTHIAPEPSIN, N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide, SULFATE ION
Authors:Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B.
Deposit date:2002-02-27
Release date:2002-07-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
J.Mol.Biol., 318, 2002
1GVT
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BU of 1gvt by Molmil
Endothiapepsin complex with CP-80,794
Descriptor: ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide, SULFATE ION
Authors:Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B.
Deposit date:2002-02-27
Release date:2002-07-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
J.Mol.Biol., 318, 2002
1GVU
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BU of 1gvu by Molmil
Endothiapepsin complex with H189
Descriptor: ENDOTHIAPEPSIN, INHIBITOR, H189, ...
Authors:Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B.
Deposit date:2002-02-27
Release date:2002-07-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
J.Mol.Biol., 318, 2002
2VS2
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BU of 2vs2 by Molmil
Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor.
Descriptor: ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
Authors:Coates, L, Tuan, H.-F, Tomanicek, S, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
Deposit date:2008-04-17
Release date:2008-05-27
Last modified:2023-11-15
Method:NEUTRON DIFFRACTION (2 Å)
Cite:The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
5KMW
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BU of 5kmw by Molmil
TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex
Descriptor: Beta-lactamase Toho-1, OPEN FORM - PENICILLIN G, PENICILLIN G, ...
Authors:Coates, L, Langan, P.S, Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Ginell, S.L.
Deposit date:2016-06-27
Release date:2017-03-01
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex
to be published
2JJJ
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BU of 2jjj by Molmil
Endothiapepsin in complex with a gem-diol inhibitor.
Descriptor: ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
Authors:Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1 Å)
Cite:The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
2JJI
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BU of 2jji by Molmil
Endothiapepsin in complex with a gem-diol inhibitor.
Descriptor: ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
Authors:Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
2C1H
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BU of 2c1h by Molmil
The X-ray Structure of Chlorobium vibrioforme 5-Aminolaevulinic Acid Dehydratase Complexed with a Diacid Inhibitor
Descriptor: 4,7-DIOXOSEBACIC ACID, DELTA-AMINOLEVULINIC ACID DEHYDRATASE, MAGNESIUM ION
Authors:Coates, L, Beaven, G, Erskine, P.T, Beale, S, Wood, S.P, Shoolingin-Jordan, P.M, Cooper, J.B.
Deposit date:2005-09-14
Release date:2005-12-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of Chlorobium Vibrioforme 5-Aminolaevulinic Acid Dehydratase Complexed with a Diacid Inhibitor.
Acta Crystallogr.,Sect.D, 61, 2005
1GVX
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BU of 1gvx by Molmil
Endothiapepsin complexed with H256
Descriptor: ENDOTHIAPEPSIN, INHIBITOR H256, SULFATE ION
Authors:Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B.
Deposit date:2002-02-27
Release date:2002-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1 Å)
Cite:Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
J.Mol.Biol., 318, 2002
1W1Z
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BU of 1w1z by Molmil
Structure of the plant like 5-Aminolaevulinic Acid Dehydratase from Chlorobium vibrioforme
Descriptor: DELTA-AMINOLEVULINIC ACID DEHYDRATASE, LAEVULINIC ACID, MAGNESIUM ION
Authors:Coates, L, Beaven, G, Erskine, P.T, Beale, S.I, Avissar, Y.J, Gill, R, Mohammed, F, Wood, S.P, Shoolingin-Jordan, P, Cooper, J.B.
Deposit date:2004-06-24
Release date:2004-09-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The X-ray structure of the plant like 5-aminolaevulinic acid dehydratase from Chlorobium vibrioforme complexed with the inhibitor laevulinic acid at 2.6 A resolution.
J. Mol. Biol., 342, 2004
4C3Q
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BU of 4c3q by Molmil
Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) at 100K
Descriptor: BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1
Authors:Coates, L, Tomanicek, S.J, Schrader, T, Weiss, K.L, Ng, J.D, Ostermann, A.
Deposit date:2013-08-26
Release date:2014-07-09
Last modified:2017-03-22
Method:NEUTRON DIFFRACTION (2.2 Å)
Cite:Cryogenic Neutron Protein Crystallography: Routine Methods and Potential Benefits
J.Appl.Crystallogr., 47, 2014
1OD1
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BU of 1od1 by Molmil
Endothiapepsin PD135,040 complex
Descriptor: ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
Authors:Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Cooper, J.B.
Deposit date:2003-02-12
Release date:2003-06-12
Last modified:2012-11-30
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:The Structure of Endothiapepsin Complexed with the Gem-Diol Inhibitor Pd-135,040 at 1.37 A
Acta Crystallogr.,Sect.D, 59, 2003
6C7A
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BU of 6c7a by Molmil
Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis
Descriptor: Beta-lactamase Toho-1, SULFATE ION
Authors:Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M.
Deposit date:2018-01-22
Release date:2018-03-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis
Acs Catalysis, 8, 2018
6C79
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Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis
Descriptor: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, Beta-lactamase Toho-1, SULFATE ION
Authors:Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M.
Deposit date:2018-01-22
Release date:2018-03-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis
Acs Catalysis, 8, 2018
8E4J
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BU of 8e4j by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant
Descriptor: Replicase polyprotein 1ab
Authors:Coates, L, Kneller, D.W, Kovalevsky, A.
Deposit date:2022-08-18
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor.
J.Mol.Biol., 434, 2022
8E4R
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BU of 8e4r by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant in complex with GC373
Descriptor: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1ab
Authors:Coates, L, Kneller, D.W, Kovalevsky, A.
Deposit date:2022-08-18
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor.
J.Mol.Biol., 434, 2022
1OEW
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BU of 1oew by Molmil
ATOMIC RESOLUTION STRUCTURE OF NATIVE ENDOTHIAPEPSIN
Descriptor: ENDOTHIAPEPSIN, GLYCEROL, SERINE, ...
Authors:Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Myles, D.A.A, Cooper, J.B.
Deposit date:2003-03-31
Release date:2003-04-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:Atomic Resolution Analysis of the Catalytic Site of an Aspartic Proteinase and an Unexpected Mode of Binding by Short Peptides
Protein Sci., 12, 2003
1OEX
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BU of 1oex by Molmil
Atomic Resolution Structure of Endothiapepsin in Complex with a Hydroxyethylene Transition State Analogue Inhibitor H261
Descriptor: ENDOTHIAPEPSIN, GLYCEROL, INHIBITOR H261, ...
Authors:Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Myles, D.A.A, Cooper, J.B.
Deposit date:2003-03-31
Release date:2003-04-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Atomic Resolution Analysis of the Catalytic Site of an Aspartic Proteinase and an Unexpected Mode of Binding by Short Peptides
Protein Sci., 12, 2003
4XQD
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BU of 4xqd by Molmil
X-ray structure analysis of xylanase-WT at pH4.0
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y.
Deposit date:2015-01-19
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
4XQW
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BU of 4xqw by Molmil
X-ray structure analysis of xylanase-N44E with MES at pH6.0
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y.
Deposit date:2015-01-20
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
4XPV
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BU of 4xpv by Molmil
Neutron and X-ray structure analysis of xylanase: N44D at pH6
Descriptor: Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y.
Deposit date:2015-01-18
Release date:2015-09-30
Last modified:2023-09-27
Method:NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
4XQ4
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BU of 4xq4 by Molmil
X-ray structure analysis of xylanase - N44D
Descriptor: Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y.
Deposit date:2015-01-19
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
6EYM
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BU of 6eym by Molmil
Neutron crystal structure of perdeuterated galectin-3C in complex with lactose
Descriptor: Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose
Authors:Manzoni, F, Coates, L, Blakeley, M.P, Oksanen, E, Logan, D.T.
Deposit date:2017-11-13
Release date:2018-09-12
Last modified:2020-07-29
Method:NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION
Cite:Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018

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