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2WEY
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BU of 2wey by Molmil
Human PDE-papaverine complex obtained by ligand soaking of cross- linked protein crystals
Descriptor: 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE, ...
Authors:Andersen, O.A, Schonfeld, D.L, Toogood-Johnson, I, Felicetti, B, Albrecht, C, Fryatt, T, Whittaker, M, Hallett, D, Barker, J.
Deposit date:2009-04-02
Release date:2009-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Cross-Linking of Protein Crystals as an Aid in the Generation of Binary Protein-Ligand Crystal Complexes, Exemplified by the Human Pde10A-Papaverine Structure.
Acta Crystallogr.,Sect.D, 65, 2009
3L6R
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BU of 3l6r by Molmil
The structure of mammalian serine racemase: Evidence for conformational changes upon inhibitor binding
Descriptor: MALONATE ION, MANGANESE (II) ION, Serine racemase
Authors:Smith, M.A, Mack, V, Ebneth, A, Cesura, A, Felicetti, B, Barker, J.
Deposit date:2009-12-24
Release date:2010-01-26
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
3L6B
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BU of 3l6b by Molmil
X-ray crystal structure of human serine racemase in complex with malonate a potent inhibitor
Descriptor: MALONATE ION, MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Smith, M.A, Barker, J, Mack, V, Ebneth, A, Moraes, I, Felicetti, B, Cesura, A.
Deposit date:2009-12-23
Release date:2010-01-26
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
3FHR
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BU of 3fhr by Molmil
High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex
Descriptor: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3
Authors:Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T.
Deposit date:2008-12-10
Release date:2009-12-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand
Protein Sci., 19, 2010
5CTX
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BU of 5ctx by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CPH
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BU of 5cph by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-21
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTW
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BU of 5ctw by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ...
Authors:Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTU
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BU of 5ctu by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one, CHLORIDE ION, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTY
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BU of 5cty by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
3H98
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BU of 3h98 by Molmil
Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative
Descriptor: GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
Authors:Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L.
Deposit date:2009-04-30
Release date:2009-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
3FXW
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BU of 3fxw by Molmil
High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex
Descriptor: 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3
Authors:Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T.
Deposit date:2009-01-21
Release date:2010-01-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex
To be Published
3HYZ
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BU of 3hyz by Molmil
Crystal structure of Hsp90 with fragment 42-C03
Descriptor: Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of Hsp90 with fragment 42-C03
TO BE PUBLISHED
3HZ5
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BU of 3hz5 by Molmil
Crystal structure of Hsp90 with fragment Z064
Descriptor: Heat shock protein HSP 90-alpha, N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Hsp90 with fragment Z064
to be published
3HOF
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BU of 3hof by Molmil
Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution
Descriptor: CAFFEIC ACID, Macrophage migration inhibitory factor
Authors:Crawley, L, Barker, J, Cheng, R.K.Y, Wood, M, Felicetti, B.
Deposit date:2009-06-02
Release date:2009-06-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution
To be Published
3HMK
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BU of 3hmk by Molmil
Crystal Structure of Serine Racemase
Descriptor: MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, Serine racemase
Authors:Smith, M.A, Barker, J, Mack, V, Ebneth, A, Felicetti, B, Woods, M.
Deposit date:2009-05-29
Release date:2010-01-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
3HZ1
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BU of 3hz1 by Molmil
Crystal structure of Hsp90 with fragments 37-D04 and 42-C03
Descriptor: Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of Hsp90 with fragments 37-D04 and 42-C03
TO BE PUBLISHED
3HYY
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BU of 3hyy by Molmil
Crystal structure of Hsp90 with fragment 37-D04
Descriptor: Heat shock protein HSP 90-alpha, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
Authors:Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Hsp90 with fragment 37-D04
TO BE PUBLISHED
3IAK
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BU of 3iak by Molmil
Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
Descriptor: 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, MAGNESIUM ION, ZINC ION, ...
Authors:Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M.
Deposit date:2009-07-14
Release date:2009-09-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
To be Published
3I8V
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BU of 3i8v by Molmil
Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
Descriptor: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, COBALT (II) ION, GLYCEROL, ...
Authors:Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M.
Deposit date:2009-07-10
Release date:2009-07-21
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
3K6L
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BU of 3k6l by Molmil
The structure of E.coli peptide deformylase (PDF) in complex with peptidomimetic ligand BB2827
Descriptor: (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, NICKEL (II) ION, Peptide deformylase
Authors:Cheng, R.K.Y, Crawley, L, Wood, M, Barker, J, Felicetti, B, Whittaker, M.
Deposit date:2009-10-09
Release date:2009-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The structure of E.coli peptide deformylase (PDF) in complex with peptidomimetic ligand BB2827
To be Published
3K4S
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BU of 3k4s by Molmil
The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone
Descriptor: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, MAGNESIUM ION, ZINC ION, ...
Authors:Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M.
Deposit date:2009-10-06
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
3K5E
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BU of 3k5e by Molmil
The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.
Descriptor: (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M.
Deposit date:2009-10-07
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.
To be Published
3L6C
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BU of 3l6c by Molmil
X-ray crystal structure of rat serine racemase in complex with malonate a potent inhibitor
Descriptor: MALONATE ION, MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Smith, M.A, Mack, V, Ebneth, A, Moraes, I, Felicetti, B, Wood, M, Schonfeld, D, Mather, O, Cesura, A, Barker, J.
Deposit date:2009-12-23
Release date:2010-01-26
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
5D6P
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BU of 5d6p by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea, DNA gyrase subunit B, ...
Authors:Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C.
Deposit date:2015-08-12
Release date:2015-11-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
5D6Q
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BU of 5d6q by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ...
Authors:Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C.
Deposit date:2015-08-12
Release date:2015-11-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015

 

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