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PDB: 43 件
2JIU
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Crystal structure of EGFR kinase domain T790M mutation in complex with AEE788
分子名称: 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE, EPIDERMAL GROWTH FACTOR RECEPTOR
著者Yun, C.-H, Mengwasser, K.E, Toms, A.V, Woo, M.S, Greulich, H, Wong, K.-K, Meyerson, M, Eck, M.J.
登録日2007-07-01
公開日2008-01-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献The T790M Mutation in Egfr Kinase Causes Drug Resistance by Increasing the Affinity for ATP.
Proc.Natl.Acad.Sci.USA, 105, 2008
2JIT
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Crystal structure of EGFR kinase domain T790M mutation
分子名称: EPIDERMAL GROWTH FACTOR RECEPTOR
著者Yun, C.-H, Mengwasser, K.E, Toms, A.V, Woo, M.S, Greulich, H, Wong, K.-K, Meyerson, M, Eck, M.J.
登録日2007-07-01
公開日2008-01-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献The T790M Mutation in Egfr Kinase Causes Drug Resistance by Increasing the Affinity for ATP.
Proc.Natl.Acad.Sci.USA, 105, 2008
2JIV
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Crystal structure of EGFR kinase domain T790M mutation in compex with HKI-272
分子名称: CHLORIDE ION, EPIDERMAL GROWTH FACTOR RECEPTOR, N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
著者Yun, C.-H, Mengwasser, K.E, Toms, A.V, Li, Y, Woo, M.S, Greulich, H, Wong, K.-K, Meyerson, M, Eck, M.J.
登録日2007-07-02
公開日2008-01-22
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献The T790M Mutation in Egfr Kinase Causes Drug Resistance by Increasing the Affinity for ATP.
Proc.Natl.Acad.Sci.USA, 105, 2008
4V25
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VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells
分子名称: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide, ...
著者Moore, J.D, Staniszewska, A, Shaw, T, D'Alessandro, J, Davis, B, Surgenor, A, Baker, L, Matassova, N, Murray, J, Macias, A, Brough, P, Wood, M, Mahon, P.C.
登録日2014-10-06
公開日2014-12-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
4V26
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VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells
分子名称: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE, ...
著者Moore, J.D, Staniszewska, A, Shaw, T, D'Alessandro, J, Davis, B, Surgenor, A, Baker, L, Matassova, N, Murray, J, Macias, A, Brough, P, Wood, M, Mahon, P.C.
登録日2014-10-06
公開日2014-12-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
2IZP
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BipD - an invasion protein associated with the type-III secretion system of Burkholderia pseudomallei.
分子名称: PUTATIVE MEMBRANE ANTIGEN
著者Erskine, P.T, Knight, M.J, Ruaux, A, Mikolajek, H, Wong-Fat-Sang, N, Withers, J, Gill, R, Wood, S.P, Wood, M, Fox, G.C, Cooper, J.B.
登録日2006-07-25
公開日2006-09-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献High Resolution Structure of Bipd: An Invasion Protein Associated with the Type III Secretion System of Burkholderia Pseudomallei.
J.Mol.Biol., 363, 2006
6GL8
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Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746
分子名称: Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
著者Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O.
登録日2018-05-23
公開日2018-11-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
5VB9
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IL-17A in complex with peptide
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Interleukin-17A, ...
著者Antonysamy, S, Russell, M, Zhang, A, Groshong, C, Manglicmot, D, Lu, F, Benach, J, Wasserman, S.R, Zhang, F, Afshar, S, Bina, H, Broughton, H, Chalmers, M, Dodge, J, Espada, A, Jones, S, Ting, J.P, Woodman, M.
登録日2017-03-28
公開日2018-02-14
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Utilization of peptide phage display to investigate hotspots on IL-17A and what it means for drug discovery.
PLoS ONE, 13, 2018
5N8C
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Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor
分子名称: (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, ...
著者Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J.
登録日2017-02-23
公開日2017-03-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5DLS
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Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design
分子名称: 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
著者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.
登録日2015-09-07
公開日2015-10-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design.
Oncotarget, 6, 2015
5CTW
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Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ...
著者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.
登録日2015-07-24
公開日2016-02-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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
分子名称: (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, ...
著者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.
登録日2015-07-24
公開日2016-02-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CPH
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Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
分子名称: (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ...
著者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.
登録日2015-07-21
公開日2016-02-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTU
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Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one, CHLORIDE ION, ...
著者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.
登録日2015-07-24
公開日2016-02-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
7JOZ
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Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist
分子名称: 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, Endolysin,D(1A) dopamine receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Sun, B, Feng, D, Chu, M.L, Fish, I, Kelm, S, Lebon, F, Lovera, S, Valade, A, Wood, M, Ceska, T, Kobilka, T.S, Sands, Z, Kobilka, B.K.
登録日2020-08-07
公開日2021-04-14
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.8 Å)
主引用文献Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist.
Nat Commun, 12, 2021
7JQQ
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The bacteriophage Phi-29 viral genome packaging motor assembly
分子名称: DNA (60-MER), DNA packaging protein, MAGNESIUM ION, ...
著者White, M.A, Woodson, M, Morais, M.C.
登録日2020-08-11
公開日2021-05-19
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (4.1 Å)
主引用文献A viral genome packaging motor transitions between cyclic and helical symmetry to translocate dsDNA.
Sci Adv, 7, 2021
5CTY
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Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
分子名称: (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, ...
著者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.
登録日2015-07-24
公開日2016-02-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5G64
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The complex between human IgE-Fc and two anti-IgE Fab fragments
分子名称: FAB FRAGMENT, IG EPSILON CHAIN C REGION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
著者Davies, A.M, Allan, E.G, Keeble, A.H, Delgado, J, Cossins, B.P, Mitropoulou, A.N, Pang, M.O.Y, Ceska, T, Beavil, A.J, Craggs, G, Westwood, M, Henry, A.J, McDonnell, J.M, Sutton, B.J.
登録日2016-06-14
公開日2017-05-03
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (3.715 Å)
主引用文献Allosteric mechanism of action of the therapeutic anti-IgE antibody omalizumab.
J. Biol. Chem., 292, 2017
2CBI
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BU of 2cbi by Molmil
Structure of the Clostridium perfringens NagJ family 84 glycoside hydrolase, a homologue of human O-GlcNAcase
分子名称: CHLORIDE ION, GAMMA-BUTYROLACTONE, GLYCEROL, ...
著者Rao, F.V, Dorfmueller, H.C, Villa, F, Allwood, M, Eggleston, I.M, van Aalten, D.M.F.
登録日2006-01-04
公開日2006-02-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structural insights into the mechanism and inhibition of eukaryotic O-GlcNAc hydrolysis.
EMBO J., 25, 2006
2VCJ
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4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
分子名称: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L.
登録日2007-09-24
公開日2007-12-11
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2VCI
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4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
分子名称: 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L.
登録日2007-09-24
公開日2007-12-11
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2CBJ
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Structure of the Clostridium perfringens NagJ family 84 glycoside hydrolase, a homologue of human O-GlcNAcase in complex with PUGNAc
分子名称: CHLORIDE ION, HYALURONIDASE, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE
著者Rao, F.V, Dorfmueller, H.C, Villa, F, Allwood, M, Eggleston, I.M, van Aalten, D.M.F.
登録日2006-01-05
公開日2006-02-13
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural insights into the mechanism and inhibition of eukaryotic O-GlcNAc hydrolysis.
EMBO J., 25, 2006
2IUZ
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Crystal structure of Aspergillus fumigatus chitinase B1 in complex with C2-dicaffeine
分子名称: 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE), CHITINASE, SULFATE ION
著者Schuttelkopf, A.W, Andersen, O.A, Rao, F.V, Allwood, M, Lloyd, C.M, Eggleston, I.M, Van Aalten, D.M.F.
登録日2006-06-08
公開日2006-06-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Screening-Based Discovery and Structural Dissection of a Novel Family 18 Chitinase Inhibitor
J.Biol.Chem., 281, 2006
3IAK
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Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
分子名称: 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, MAGNESIUM ION, ZINC ION, ...
著者Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M.
登録日2009-07-14
公開日2009-09-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
To be Published
3I8V
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Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
分子名称: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, COBALT (II) ION, GLYCEROL, ...
著者Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M.
登録日2009-07-10
公開日2009-07-21
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published

 

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