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PDB: 47 results
8S8C
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BU of 8s8c by Molmil
Structure of Kras in complex with inhibitor MK-1084
Descriptor: (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Day, P.J, Cleasby, A.
Deposit date:2024-03-06
Release date:2024-07-10
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor.
J.Med.Chem., 67, 2024
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
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
2W99
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BU of 2w99 by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-22
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
2W96
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BU of 2w96 by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1, GLYCEROL
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-21
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
2W9F
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BU of 2w9f by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-23
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
2W9Z
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BU of 2w9z by Molmil
Crystal Structure of CDK4 in complex with a D-type cyclin
Descriptor: CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1
Authors:Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H.
Deposit date:2009-01-30
Release date:2009-03-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
5JAD
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BU of 5jad by Molmil
Compound binding to Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2)discovered through fragment screening
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Day, P.J, Woolford, A.J.-A.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 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
5JAH
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BU of 5jah by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: 1,5,5-trimethylimidazolidine-2,4-dione, CHLORIDE ION, Platelet-activating factor acetylhydrolase
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
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
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
5JAS
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BU of 5jas by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-amine, ...
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
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
1OBT
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BU of 1obt by Molmil
STRUCTURE OF RICIN A CHAIN MUTANT, COMPLEX WITH AMP
Descriptor: ADENOSINE MONOPHOSPHATE, RICIN A CHAIN
Authors:Day, P.J, Ernst, S.R, Frankel, A.E, Monzingo, A.F, Pascal, J.M, Svinth, M, Robertus, J.D.
Deposit date:1996-06-22
Release date:1997-06-16
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure and activity of an active site substitution of ricin A chain.
Biochemistry, 35, 1996
1OBS
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BU of 1obs by Molmil
STRUCTURE OF RICIN A CHAIN MUTANT
Descriptor: RICIN A CHAIN
Authors:Day, P.J, Ernst, S.R, Frankel, A.E, Monzingo, A.F, Pascal, J.M, Svinth, M, Robertus, J.D.
Deposit date:1996-06-25
Release date:1997-06-16
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and activity of an active site substitution of ricin A chain.
Biochemistry, 35, 1996
4CXJ
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BU of 4cxj by Molmil
BTB domain of KEAP1 C151W mutant
Descriptor: KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
Authors:Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G.
Deposit date:2014-04-07
Release date:2014-06-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
4CXT
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BU of 4cxt by Molmil
BTB domain of KEAP1 in complex with CDDO
Descriptor: (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
Authors:Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G.
Deposit date:2014-04-08
Release date:2014-06-18
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
4UMQ
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BU of 4umq by Molmil
Structure of MELK in complex with inhibitors
Descriptor: 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE
Authors:Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M.
Deposit date:2014-05-20
Release date:2014-10-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4UMT
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BU of 4umt by Molmil
Structure of MELK in complex with inhibitors
Descriptor: 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium, DIMETHYL SULFOXIDE, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE
Authors:Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M.
Deposit date:2014-05-21
Release date:2014-10-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
4UMU
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BU of 4umu by Molmil
Structure of MELK in complex with inhibitors
Descriptor: (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE
Authors:Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M.
Deposit date:2014-05-21
Release date:2014-10-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
4UMP
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BU of 4ump by Molmil
Structure of MELK in complex with inhibitors
Descriptor: 3-(isoquinolin-7-yl)prop-2-yn-1-ol, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE
Authors:Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M.
Deposit date:2014-05-20
Release date:2014-10-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4UMR
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BU of 4umr by Molmil
Structure of MELK in complex with inhibitors
Descriptor: 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE
Authors:Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M.
Deposit date:2014-05-20
Release date:2014-10-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
5C3H
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BU of 5c3h by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1
Descriptor: 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-17
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015

 

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