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5JAR
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BU of 5jar by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: (2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAU
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BU of 5jau by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: (2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAO
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BU of 5jao by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: 2'-chloro-6-methyl[1,1'-biphenyl]-3-amine, CALCIUM ION, CHLORIDE ION, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAP
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BU of 5jap by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: (2,5-dihydro-1H-pyrrol-1-yl)(2',6-dimethyl[1,1'-biphenyl]-3-yl)methanone, CALCIUM ION, CHLORIDE ION, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5LZ9
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BU of 5lz9 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ...
Authors:Woolford, A, Day, P.
Deposit date:2016-09-29
Release date:2016-12-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LZ4
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BU of 5lz4 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase
Authors:Woolford, A, Day, P.
Deposit date:2016-09-29
Release date:2016-12-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5JAN
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BU of 5jan by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: 1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione, CALCIUM ION, CHLORIDE ION, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAT
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BU of 5jat by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5LZ5
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BU of 5lz5 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase
Authors:Woolford, A.J.A, Day, P.J.
Deposit date:2016-09-29
Release date:2016-12-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5JAL
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BU of 5jal by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5FP5
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BU of 5fp5 by Molmil
Structure of cyclin-dependent kinase 2 with small-molecule ligand 4- fluorobenzoic acid (AT222) in an alternate binding site.
Descriptor: 4-fluorobenzoic acid, ACETYL GROUP, CYCLIN-DEPENDENT KINASE 2
Authors:Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M.
Deposit date:2015-11-27
Release date:2015-12-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FP6
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BU of 5fp6 by Molmil
Structure of cyclin-dependent kinase 2 with small-molecule ligand 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol (AT17833) in an alternate binding site.
Descriptor: 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol, CYCLIN-DEPENDENT KINASE 2
Authors:Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M.
Deposit date:2015-11-27
Release date:2015-12-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
5LSZ
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BU of 5lsz by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ...
Authors:Tisi, D, Pathuri, P, Heightman, T.
Deposit date:2016-09-05
Release date:2016-10-05
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
5LT7
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BU of 5lt7 by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ...
Authors:Tisi, D, Pathuri, P, Heightman, T.
Deposit date:2016-09-06
Release date:2016-10-05
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
5LSX
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BU of 5lsx by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase SETD2, ZINC ION, [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium
Authors:Tisi, D, Pathuri, P, Heightman, T.
Deposit date:2016-09-05
Release date:2016-10-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
5LSY
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BU of 5lsy by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ...
Authors:Tisi, D, Pathuri, P, Heightman, T.
Deposit date:2016-09-05
Release date:2016-10-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
5LT6
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BU of 5lt6 by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ...
Authors:Tisi, D, Pathuri, P, Heightman, T.
Deposit date:2016-09-06
Release date:2016-10-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
5LSU
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BU of 5lsu by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase NSD2, S-ADENOSYLMETHIONINE, ZINC ION
Authors:Tisi, D, Pathuri, P, Heightman, T.
Deposit date:2016-09-05
Release date:2016-10-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
5LSS
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BU of 5lss by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ...
Authors:Tisi, D, Pathuri, P.
Deposit date:2016-09-05
Release date:2016-10-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
5LT8
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BU of 5lt8 by Molmil
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives
Descriptor: Histone-lysine N-methyltransferase SETD2, SINEFUNGIN, ZINC ION
Authors:Tisi, D, Pathuri, P, Heightman, T.
Deposit date:2016-09-06
Release date:2016-10-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
2UVY
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BU of 2uvy by Molmil
Structure of PKA-PKB chimera complexed with methyl-(4-(9H-purin-6-yl)- benzyl)-amine
Descriptor: CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT, ...
Authors:Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Hunter, L.J, Boyle, R.G, Aherne, G.W, Garrett, M.D, Collins, I.
Deposit date:2007-03-15
Release date:2007-05-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B Through Structure-Based Design
J.Med.Chem., 50, 2007
2UVX
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BU of 2uvx by Molmil
Structure of PKA-PKB chimera complexed with 7-azaindole
Descriptor: 1H-PYRROLO[2,3-B]PYRIDINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ...
Authors:Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Hunter, L.J, Boyle, R.G, Aherne, G.W, Garrett, M.D, Collins, I.
Deposit date:2007-03-15
Release date:2007-05-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B Through Structure-Based Design
J.Med.Chem., 50, 2007
2UW0
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BU of 2uw0 by Molmil
Structure of PKA-PKB chimera complexed with 6-(4-(4-(4-Chloro-phenyl) -piperidin-4-yl)-phenyl)-9H-purine
Descriptor: 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ...
Authors:Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Hunter, L.J, Boyle, R.G, Aherne, G.W, Garrett, M.D, Collins, I.
Deposit date:2007-03-15
Release date:2007-05-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B Through Structure-Based Design
J.Med.Chem., 50, 2007

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