3KAC
 
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAG
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KCE
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 5-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-21 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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7CID
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 1-[3-(4-chlorophenyl)propyl]imidazole, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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7CIC
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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7CIB
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 2-oxidanyl-4-phenyl-benzoic acid, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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7BKO
 | | Crystal structure of CHK1 complex with compound 9 | | Descriptor: | 1H-pyrazolo[3,4-d]pyrimidin-4-amine, Serine/threonine-protein kinase Chk1 | | Authors: | Baker, L.M, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BKN
 | | Crystal structure of CHK1 complex with adenine | | Descriptor: | ADENINE, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Baker, L.M, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7CI8
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol, MAGNESIUM ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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7CI6
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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5DLS
 | | Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design | | Descriptor: | 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Massey, A.J, Stokes, S, Browne, H, Foloppe, N, Fiumana, A, Scrace, S, Fallowfield, M, Bedford, S, Webb, P, Baker, L.M, Christie, M, Drysdale, M.J, Wood, M. | | Deposit date: | 2015-09-07 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design.
Oncotarget, 6, 2015
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7CI4
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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7CI9
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol, PHOSPHATE ION, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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7CI5
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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7CI7
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
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5FNC
 | | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | | Descriptor: | 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE, HEAT SHOCK PROTEIN, HSP90-ALPHA, ... | | Authors: | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
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5FNF
 | | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | | Descriptor: | 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol, HEAT SHOCK PROTEIN, HSP90-ALPHA, ... | | Authors: | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
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5FND
 | | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | | Descriptor: | HEAT SHOCK PROTEIN, HSP90-ALPHA, N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE, ... | | Authors: | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
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2YEJ
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, ... | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YEG
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2YEE
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2YEH
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2YE4
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2YEC
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2YEF
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