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PDB: 87 件

2WTX
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Insight into the mechanism of enzymatic glycosyltransfer with retention through the synthesis and analysis of bisubstrate glycomimetics of trehalose-6-phosphate synthase
分子名称: 1,2-ETHANEDIOL, ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING], ...
著者Errey, J.C, Lee, S.S, Gibson, R.P, Martinez-Fleites, C, Barry, C.S, Jung, P.M.J, OSullivan, A, Davis, B.G, Davies, G.J.
登録日2009-09-25
公開日2010-02-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Mechanistic Insight Into Enzymatic Glycosyl Transfer with Retention of Configuration Through Analysis of Glycomimetic Inhibitors.
Angew.Chem.Int.Ed.Engl., 49, 2010
2Y4J
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MANNOSYLGLYCERATE SYNTHASE IN COMPLEX WITH LACTATE
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LACTIC ACID, MANNOSYLGLYCERATE SYNTHASE, ...
著者Nielsen, M.M, Suits, M.D.L, Yang, M, Barry, C.S, Martinez-Fleites, C, Tailford, L.E, Flint, J.E, Davis, B.G, Davies, G.J, Gilbert, H.J.
登録日2011-01-07
公開日2011-02-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Substrate and Metal Ion Promiscuity in Mannosylglycerate Synthase.
J.Biol.Chem., 286, 2011
4FCR
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Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
分子名称: 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha
著者Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P.
登録日2012-05-25
公開日2012-10-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.698 Å)
主引用文献Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
4FCQ
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Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
分子名称: 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha
著者Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P.
登録日2012-05-25
公開日2012-10-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.151 Å)
主引用文献Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
2BO8
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DISSECTION OF MANNOSYLGLYCERATE SYNTHASE: AN ARCHETYPAL MANNOSYLTRANSFERASE
分子名称: CHLORIDE ION, GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRANOSYL ESTER, ...
著者Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J.
登録日2005-04-08
公開日2005-06-06
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural dissection and high-throughput screening of mannosylglycerate synthase.
Nat. Struct. Mol. Biol., 12, 2005
2BO4
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Dissection of mannosylglycerate synthase: an archetypal mannosyltransferase
分子名称: CITRATE ANION, MANNOSYLGLYCERATE SYNTHASE
著者Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J.
登録日2005-04-07
公開日2005-06-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural Dissection and High-Throughput Screening of Mannosylglyceerate Synthase
Nat.Struct.Mol.Biol., 12, 2005
2BO6
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DISSECTION OF MANNOSYLGLYCERATE SYNTHASE: AN ARCHETYPAL MANNOSYLTRANSFERASE
分子名称: (2R)-2,3-DIHYDROXYPROPANOIC ACID, MANGANESE (II) ION, MANNOSYLGLYCERATE SYNTHASE
著者Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J.
登録日2005-04-08
公開日2005-06-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Structural Dissection and High-Throughput Screening of Mannosylglyceerate Synthase
Nat.Struct.Mol.Biol., 12, 2005
2BO7
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DISSECTION OF MANNOSYLGLYCERATE SYNTHASE: AN ARCHETYPAL MANNOSYLTRANSFERASE
分子名称: COBALT (II) ION, GUANOSINE-5'-DIPHOSPHATE, MANNOSYLGLYCERATE SYNTHASE
著者Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J.
登録日2005-04-08
公開日2005-06-06
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structural dissection and high-throughput screening of mannosylglycerate synthase.
Nat. Struct. Mol. Biol., 12, 2005
2C1X
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Structure and activity of a flavonoid 3-O glucosyltransferase reveals the basis for plant natural product modification
分子名称: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, UDP-GLUCOSE FLAVONOID 3-O GLYCOSYLTRANSFERASE, URIDINE-5'-DIPHOSPHATE
著者Offen, W, Martinez-Fleites, C, Kiat-Lim, E, Yang, M, Davis, B.G, Tarling, C.A, Ford, C.M, Bowles, D.J, Davies, G.J.
登録日2005-09-22
公開日2006-01-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of a Flavonoid Glucosyltransferase Reveals the Basis for Plant Natural Product Modification.
Embo J., 25, 2006
1BFJ
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SOLUTION STRUCTURE OF THE C-TERMINAL SH2 DOMAIN OF THE P85ALPHA REGULATORY SUBUNIT OF PHOSPHOINOSITIDE 3-KINASE, NMR, MINIMIZED AVERAGE STRUCTURE
分子名称: P85 ALPHA
著者Siegal, G, Davis, B, Kristensen, S.M, Sankar, A, Linacre, J, Stein, R.C, Panayotou, G, Waterfield, M.D, Driscoll, P.C.
登録日1997-11-18
公開日1998-02-25
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution structure of the C-terminal SH2 domain of the p85 alpha regulatory subunit of phosphoinositide 3-kinase.
J.Mol.Biol., 276, 1998
1BFI
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SOLUTION STRUCTURE OF THE C-TERMINAL SH2 DOMAIN OF THE P85ALPHA REGULATORY SUBUNIT OF PHOSPHOINOSITIDE 3-KINASE, NMR, 30 STRUCTURES
分子名称: P85 ALPHA
著者Siegal, G, Davis, B, Kristensen, S.M, Sankar, A, Linacre, J, Stein, R.C, Panayotou, G, Waterfield, M.D, Driscoll, P.C.
登録日1997-11-18
公開日1998-02-25
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution structure of the C-terminal SH2 domain of the p85 alpha regulatory subunit of phosphoinositide 3-kinase.
J.Mol.Biol., 276, 1998
2C1Z
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Structure and activity of a flavonoid 3-O glucosyltransferase reveals the basis for plant natural product modification
分子名称: 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE, UDP-GLUCOSE FLAVONOID 3-O GLYCOSYLTRANSFERASE, URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
著者Offen, W, Martinez-Fleites, C, Kiat-Lim, E, Yang, M, Davis, B.G, Tarling, C.A, Ford, C.M, Bowles, D.J, Davies, G.J.
登録日2005-09-22
公開日2006-01-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of a Flavonoid Glucosyltransferase Reveals the Basis for Plant Natural Product Modification.
Embo J., 25, 2006
2C9Z
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Structure and activity of a flavonoid 3-0 glucosyltransferase reveals the basis for plant natural product modification
分子名称: 3,5,7,3',4'-PENTAHYDROXYFLAVONE, UDP GLUCOSE:FLAVONOID 3-O-GLUCOSYLTRANSFERASE, URIDINE-5'-DIPHOSPHATE
著者Offen, W, Martinez-Fleites, C, Kiat-Lim, E, Yang, M, Davis, B.G, Tarling, C.A, Ford, C.M, Bowles, D.J, Davies, G.J.
登録日2005-12-15
公開日2006-01-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of a Flavonoid Glucosyltransferase Reveals the Basis for Plant Natural Product Modification.
Embo J., 25, 2006
5I3D
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Sulfolobus solfataricus beta-glycosidase - E387Y mutant
分子名称: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, Beta-galactosidase
著者Iglesias-Fernandez, J, Hancock, S.M, Lee, S.S, McAuley, K.E, Fordham-Skelton, A, Rovira, C, Davis, B.D.
登録日2016-02-10
公開日2017-02-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase.
Nat. Chem. Biol., 13, 2017
4YR7
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Structure of LuxP In Complex With 1-deoxy-alpha-L-xylulofuranose-1,2-borate
分子名称: 1-deoxy-alpha-L-xylulofuranose-1,2-borate, Autoinducer 2-binding periplasmic protein LuxP
著者McDonough, M.A, Sattin, S, Davis, B.G.
登録日2015-03-14
公開日2016-03-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.533 Å)
主引用文献Discovery of Glycomimetic Agonists from a Protocell Metabolism, Proto-natural Product Libraries
To Be Published
4GV1
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PKB alpha in complex with AZD5363
分子名称: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide, GLYCEROL, RAC-alpha serine/threonine-protein kinase
著者Addie, M, Ballard, P, Bird, G, Buttar, D, Currie, G, Davies, B, Debreczeni, J, Dry, H, Dudley, P, Greenwood, R, Hatter, G, Jestel, A, Johnson, P.D, Kettle, J.G, Lane, C, Lamont, G, Leach, A, Luke, R.W.A, Ogilvie, D, Page, K, Pass, M, Steinbacher, S, Steuber, H, Pearson, S, Ruston, L.
登録日2012-08-30
公開日2013-02-27
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases.
J.Med.Chem., 56, 2013
3OAZ
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A non-self sugar mimic of the HIV glycan shield shows enhanced antigenicity
分子名称: CHLORIDE ION, Fab 2G12, heavy chain, ...
著者Doores, K.J, Fulton, Z, Hong, V, Patel, M.K, Scanlan, C.N, Wormald, M.R, Finn, M.G, Burton, D.R, Wilson, I.A, Davis, B.G.
登録日2010-08-06
公開日2011-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献A nonself sugar mimic of the HIV glycan shield shows enhanced antigenicity.
Proc.Natl.Acad.Sci.USA, 107, 2010
3OAY
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A non-self sugar mimic of the HIV glycan shield shows enhanced antigenicity
分子名称: Fab 2G12, heavy chain, light chain, ...
著者Doores, K.J, Fulton, Z, Hong, V, Patel, M.K, Scanlan, C.N, Wormald, M.R, Finn, M.G, Burton, D.R, Wilson, I.A, Davis, B.G.
登録日2010-08-05
公開日2011-01-12
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A nonself sugar mimic of the HIV glycan shield shows enhanced antigenicity.
Proc.Natl.Acad.Sci.USA, 107, 2010
6T3B
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Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4)
分子名称: 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E.
登録日2019-10-10
公開日2020-01-01
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
6T3C
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Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648
分子名称: 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E.
登録日2019-10-10
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
6T2W
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Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4)
分子名称: 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Macrophage colony-stimulating factor 1 receptor, SULFATE ION
著者Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E.
登録日2019-10-09
公開日2020-01-01
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
6QGK
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Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound
分子名称: 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1
著者Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E.
登録日2019-01-11
公開日2019-06-12
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGG
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Structure of human Bcl-2 in complex with analogue of ABT-737
分子名称: Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
著者Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E.
登録日2019-01-11
公開日2019-06-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QFI
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Structure of human Mcl-1 in complex with BIM BH3 peptide
分子名称: Bcl-2-like protein 11, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION
著者Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E.
登録日2019-01-10
公開日2019-06-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QFQ
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Structure of human Mcl-1 in complex with indole acid inhibitor
分子名称: 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E.
登録日2019-01-10
公開日2019-06-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019

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