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8RWZ
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BU of 8rwz by Molmil
Open non-crosslinked structure Brd4BD2-MZ1-(NEDD8)-CRL2VHL
分子名称: (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Cullin-2, ...
著者Ciulli, A, Crowe, C, Nakacone, M.A.
登録日2024-02-05
公開日2024-03-06
実験手法ELECTRON MICROSCOPY (4 Å)
主引用文献Open non-crosslinked structure Brd4BD2-MZ1-(NEDD8)-CRL2VHL
To Be Published
2OFP
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BU of 2ofp by Molmil
Crystal structure of Escherichia coli ketopantoate reductase in a ternary complex with NADP+ and pantoate
分子名称: 1,4-DIETHYLENE DIOXIDE, ACETATE ION, Ketopantoate reductase, ...
著者Ciulli, A, Chirgadze, D.Y, Smith, A.G, Blundell, T.L, Abell, C.
登録日2007-01-04
公開日2007-01-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structure of Escherichia coli Ketopantoate Reductase in a Ternary Complex with NADP+ and Pantoate Bound: SUBSTRATE RECOGNITION, CONFORMATIONAL CHANGE, AND COOPERATIVITY.
J.Biol.Chem., 282, 2007
1YON
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BU of 1yon by Molmil
Escherichia coli ketopantoate reductase in complex with 2-monophosphoadenosine-5'-diphosphate
分子名称: 2-dehydropantoate 2-reductase, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
著者Ciulli, A, Lobley, C.M.C, Tuck, K.L, Williams, G, Smith, A.G, Blundell, T.L, Abell, C.
登録日2005-01-28
公開日2006-04-18
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献pH-tuneable binding of 2'-phospho-ADP-ribose to ketopantoate reductase: a structural and calorimetric study.
Acta Crystallogr.,Sect.D, 63, 2007
3COW
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BU of 3cow by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution- in complex with sulphonamide inhibitor 2
分子名称: 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C.
登録日2008-03-29
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Chembiochem, 9, 2008
3COV
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BU of 3cov by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.5 Ang resolution- apo form
分子名称: ETHANOL, GLYCEROL, Pantothenate synthetase, ...
著者Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C.
登録日2008-03-29
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Chembiochem, 9, 2008
3COY
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BU of 3coy by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.05 Ang resolution- in complex with sulphonamide inhibitor 3
分子名称: 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C.
登録日2008-03-29
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Chembiochem, 9, 2008
3COZ
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BU of 3coz by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.0 Ang resolution- in complex with sulphonamide inhibitor 4
分子名称: 5'-O-(D-valylsulfamoyl)adenosine, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C.
登録日2008-03-29
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Chembiochem, 9, 2008
3IOB
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BU of 3iob by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.80 Ang resolution in complex with 5'-deoxy-5'-thioadenosine
分子名称: 5'-thioadenosine, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Scott, D.E, Abell, C.
登録日2009-08-14
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Chembiochem, 10, 2009
3IMG
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BU of 3img by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid
分子名称: 1-benzofuran-2-carboxylic acid, 5-methoxy-1H-indole, ETHANOL, ...
著者Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C.
登録日2009-08-10
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IOE
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BU of 3ioe by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.95 Ang resolution in complex with 5'-deoxy-5'-((R)-3,4-dihydroxybutylthio)-adenosine
分子名称: 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Scott, D.E, Abell, C.
登録日2009-08-14
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Chembiochem, 10, 2009
3IMC
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BU of 3imc by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.6 Ang resolution in complex with fragment compound 5-methoxyindole, sulfate and glycerol
分子名称: 5-methoxy-1H-indole, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C.
登録日2009-08-10
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IME
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BU of 3ime by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.40 Ang resolution in complex with fragment compound 1-Benzofuran-2-carboxylic acid
分子名称: 1-benzofuran-2-carboxylic acid, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C.
登録日2009-08-10
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
3IOC
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BU of 3ioc by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.50 Ang resolution in complex with 5'-deoxy-5'-(benzyldisulfanyl)-adenosine
分子名称: (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol, GLYCEROL, Pantothenate synthetase
著者Ciulli, A, Scott, D.E, Abell, C.
登録日2009-08-14
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Chembiochem, 10, 2009
3IOD
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BU of 3iod by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.75 Ang resolution in complex with 5'-deoxy-5'-((3-nitrobenzyl)disulfanyl)-adenosine
分子名称: (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Scott, D.E, Abell, C.
登録日2009-08-14
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Chembiochem, 10, 2009
4EFK
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BU of 4efk by Molmil
Pantothenate synthetase in complex with N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE
分子名称: ETHANOL, GLYCEROL, IMIDAZOLE, ...
著者Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C.
登録日2012-03-29
公開日2013-03-13
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
4G5Y
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BU of 4g5y by Molmil
Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in a ternary complex with ATP and N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE
分子名称: ADENOSINE-5'-TRIPHOSPHATE, ETHANOL, GLYCEROL, ...
著者Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C.
登録日2012-07-18
公開日2013-07-03
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
4W9I
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BU of 4w9i by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 10)
分子名称: (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
著者Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A.
登録日2014-08-27
公開日2014-09-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
6YTM
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BU of 6ytm by Molmil
Human Brd2(BD2) L383V mutant in complex with ET-JQ1-OMe
分子名称: (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol, Bromodomain-containing protein 2, methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate
著者Bond, A.G, Ciulli, A, Cowan, A.D.
登録日2020-04-24
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Stereoselective synthesis of allele-specific BET inhibitors.
Org.Biomol.Chem., 18, 2020
4W9C
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BU of 4w9c by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(oxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 2)
分子名称: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
著者Gadd, M.S, Hewitt, S, Galdeano, C, van Molle, I, Ciulli, A.
登録日2014-08-27
公開日2014-09-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9G
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BU of 4w9g by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(3-methyl-4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 6)
分子名称: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
著者Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A.
登録日2014-08-27
公開日2014-09-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9D
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BU of 4w9d by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methyloxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 3)
分子名称: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
著者Gadd, M.S, Hewitt, S, Galdeano, C, van Molle, I, Ciulli, A.
登録日2014-08-27
公開日2014-09-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
6SIS
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BU of 6sis by Molmil
Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB
分子名称: Bromodomain-containing protein 4, Elongin-B, Elongin-C, ...
著者Hughes, S.J, Testa, A, Ciulli, A.
登録日2019-08-10
公開日2019-12-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Structure-Based Design of a Macrocyclic PROTAC.
Angew.Chem.Int.Ed.Engl., 59, 2020
8OV6
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BU of 8ov6 by Molmil
Ternary structure of intramolecular bivalent glue degrader IBG1 bound to BRD4 and DCAF16:DDB1deltaBPB
分子名称: Bromodomain-containing protein 4, DDB1- and CUL4-associated factor 16, DDB1deltaBPB, ...
著者Cowan, A.D, Sundaramoorthy, R, Nakasone, M.A, Ciulli, A.
登録日2023-04-25
公開日2023-05-17
最終更新日2024-03-13
実験手法ELECTRON MICROSCOPY (3.77 Å)
主引用文献Targeted protein degradation via intramolecular bivalent glues.
Nature, 627, 2024
3ZTD
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BU of 3ztd by Molmil
pVHL54-213-EloB-EloC complex _ methyl 4-(((2S,4R)-4-hydroxy-1-(2-(3- methylisoxazol-5-yl)acetyl)pyrrolidine-2-carboxamido)methyl)benzoate
分子名称: METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLYL}AMINO)METHYL]BENZOATE, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, ...
著者VanMolle, I, Buckley, D.L, Crews, C.M, Ciulli, A.
登録日2011-07-07
公開日2012-07-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface.
Chem.Biol., 19, 2012
3ZTC
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pVHL54-213-EloB-EloC complex _ (2S,4R)-N-((1,1'-biphenyl)-4-ylmethyl)- 4-hydroxy-1-(2-(3-methylisoxazol-5-yl)acetyl)pyrrolidine-2- carboxamide
分子名称: (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, ...
著者Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A.
登録日2011-07-06
公開日2012-07-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface.
Chem.Biol., 19, 2012

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