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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
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
5N8C
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BU of 5n8c by Molmil
Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor
Descriptor: (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J.
Deposit date:2017-02-23
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
6T8X
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BU of 6t8x by Molmil
Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
Descriptor: (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ...
Authors:Beaumont, E.J, Barker, J.
Deposit date:2019-10-25
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
To Be Published
3S2O
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BU of 3s2o by Molmil
Fragment based discovery and optimisation of bace-1 inhibitors
Descriptor: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, Beta-secretase 1, IODIDE ION
Authors:Madden, J, Godemann, R, Smith, M.A, Hallett, D, Barker, J, Kraemer, J.
Deposit date:2011-05-17
Release date:2011-06-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSJ
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BU of 3msj by Molmil
Structure of bace (beta secretase) in complex with inhibitor
Descriptor: 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol, BETA-SECRETASE 1, GLYCEROL
Authors:Madden, J, Kramer, J, Smith, M.A, Barker, J, Godemann, R.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSL
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BU of 3msl by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Descriptor: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, IODIDE ION
Authors:Smith, M, Madden, J, Barker, J.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSK
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BU of 3msk by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Descriptor: 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ...
Authors:Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 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
7OKB
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BU of 7okb by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 45
Descriptor: Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, SULFATE ION, ...
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.58 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OKC
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BU of 7okc by Molmil
Crystal structure of Escherichia coli LpxA in complex with compound 1
Descriptor: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SODIUM ION
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJY
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BU of 7ojy by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 6
Descriptor: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OK1
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BU of 7ok1 by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3
Descriptor: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJ6
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BU of 7oj6 by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1
Descriptor: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, ACETATE ION, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, ...
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-14
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OK2
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BU of 7ok2 by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3
Descriptor: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJP
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BU of 7ojp by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1
Descriptor: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, MAGNESIUM ION
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJQ
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BU of 7ojq by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 7
Descriptor: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OKA
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BU of 7oka by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14
Descriptor: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ...
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJW
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BU of 7ojw by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 93
Descriptor: 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Authors:Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
Deposit date:2021-05-17
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
3RVB
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BU of 3rvb by Molmil
The structure of HCV NS3 helicase (Heli-80) bound with inhibitor ITMN-3479
Descriptor: CHLORIDE ION, MAGNESIUM ION, RNA helicase, ...
Authors:Mather, O, Cheng, R, Schonfield, D, Barker, J.
Deposit date:2011-05-06
Release date:2014-09-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The structure of HCV NS3 helicase with inhibitor ITMN-3479
To be Published
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
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

 

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