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5NNG
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BU of 5nng by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac)
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY
著者Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC)
登録日2017-04-08
公開日2018-05-16
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
4AD6
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BU of 4ad6 by Molmil
Synthesis and SAR of guanine based analogues for HPPK inhibitors
分子名称: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE
著者Chhabra, S, Peat, T.S, Swarbrick, J.
登録日2011-12-22
公開日2013-01-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Exploring the Chemical Space Around 8-Mercaptoguanine as a Route to New Inhibitors of the Folate Biosynthesis Enzyme Hppk.
Plos One, 8, 2013
1IZ7
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BU of 1iz7 by Molmil
Re-refinement of the structure of hydrolytic haloalkane dehalogenase linb from sphingomonas paucimobilis UT26 AT 1.6 A resolution
分子名称: CALCIUM ION, CHLORIDE ION, HALOALKANE DEHALOGENASE, ...
著者Streltsov, V.A.
登録日2002-09-30
公開日2002-10-16
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26: X-ray crystallographic studies of dehalogenation of brominated substrates
Biochemistry, 42, 2003
1IZ8
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BU of 1iz8 by Molmil
Re-refinement of the structure of hydrolytic haloalkane dehalogenase linb from sphingomonas paucimobilis UT26 with 1,3-propanediol, a product of debromidation of dibrompropane, at 2.0A resolution
分子名称: 1,3-PROPANDIOL, BROMIDE ION, CALCIUM ION, ...
著者Streltsov, V.A.
登録日2002-09-30
公開日2002-10-16
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26: X-ray crystallographic studies of dehalogenation of brominated substrates
Biochemistry, 42, 2003
3ZCM
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BU of 3zcm by Molmil
Small molecule inhibitors of the LEDGF site of HIV integrase identified by fragment screening and structure based design.
分子名称: 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, GLYCEROL, ...
著者Peat, T.S.
登録日2012-11-21
公開日2012-12-05
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
7RGA
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BU of 7rga by Molmil
Crystal structure of nanoCLAMP3:VHH in complex with MTX
分子名称: METHOTREXATE, SODIUM ION, nano CLostridial Antibody Mimetic Protein 3 VHH
著者Guo, Z, Alexandrov, K.
登録日2021-07-14
公開日2022-05-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Design of a methotrexate-controlled chemical dimerization system and its use in bio-electronic devices.
Nat Commun, 12, 2021
7PSP
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BU of 7psp by Molmil
Crystal structure of S100A4 labeled with NU000846b.
分子名称: (2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, CALCIUM ION, Protein S100-A4
著者Giroud, C, Szommer, T, Coxon, C, Monteiro, O, Christott, T, Bennett, J, Aitmakhanova, K, Raux, B, Newman, J, Elkins, J, Arruda Bezerra, G, Krojer, T, Koekemoer, L, Von Delft, F, Bountr, C, Brennan, P, Fedorov, O.
登録日2021-09-23
公開日2022-10-05
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Crystal structure of S100A4 labeled with NU000846b.
To Be Published
4OVL
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BU of 4ovl by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid, ACETIC ACID, ...
著者Peat, T.S.
登録日2013-11-21
公開日2014-03-05
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Interrogating HIV integrase for compounds that bind--a SAMPL challenge.
J. Comput. Aided Mol. Des., 28, 2014
4WO1
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BU of 4wo1 by Molmil
Crystal structure of the DAP12 transmembrane domain in lipid cubic phase
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, TYRO protein tyrosine kinase-binding protein
著者Call, M.J, Call, M.E, Knoblich, K.
登録日2014-10-15
公開日2015-06-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Transmembrane Complexes of DAP12 Crystallized in Lipid Membranes Provide Insights into Control of Oligomerization in Immunoreceptor Assembly.
Cell Rep, 11, 2015
4WOL
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BU of 4wol by Molmil
Crystal Structure of the DAP12 transmembrane domain in lipidic cubic phase
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, POTASSIUM ION, TYRO protein tyrosine kinase-binding protein
著者Call, M.J, Call, M.E, Knoblich, K.
登録日2014-10-16
公開日2015-06-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Transmembrane Complexes of DAP12 Crystallized in Lipid Membranes Provide Insights into Control of Oligomerization in Immunoreceptor Assembly.
Cell Rep, 11, 2015
4XG1
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BU of 4xg1 by Molmil
Psychromonas ingrahamii diaminopimelate decarboxylase with LLP
分子名称: (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid, Diaminopimelate decarboxylase, POTASSIUM ION, ...
著者Peverelli, M.G, Wubben, J.M, Panjikar, S, Perugini, M.A.
登録日2014-12-30
公開日2016-03-09
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Expression to crystallization of diaminopimelate decarboxylase from the psychrophile Psychromonas ingrahamii
To Be Published
8VE9
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BU of 8ve9 by Molmil
IsPETase - ACCCETN mutant - CombiPETase
分子名称: CHLORIDE ION, GLYCEROL, Poly(ethylene terephthalate) hydrolase
著者Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C.
登録日2023-12-18
公開日2024-06-19
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
8VEM
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BU of 8vem by Molmil
IsPETase - ACCE mutant
分子名称: Poly(ethylene terephthalate) hydrolase, SULFATE ION
著者Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C.
登録日2023-12-19
公開日2024-06-19
実験手法X-RAY DIFFRACTION (1.711 Å)
主引用文献Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
8VEK
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BU of 8vek by Molmil
IsPETase - ACC mutant
分子名称: GLYCEROL, Poly(ethylene terephthalate) hydrolase, SULFATE ION
著者Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C.
登録日2023-12-19
公開日2024-06-19
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
8VEL
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BU of 8vel by Molmil
IsPETase - ACCCC mutant
分子名称: Poly(ethylene terephthalate) hydrolase, SULFATE ION
著者Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C.
登録日2023-12-19
公開日2024-06-19
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.624 Å)
主引用文献Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
6PGE
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BU of 6pge by Molmil
WDR5delta32 bound to ethyl 3-(4-(hydroxymethyl)-1H-imidazol-2-yl)propanoate
分子名称: 1,2-ETHANEDIOL, SULFATE ION, WD repeat-containing protein 5, ...
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
6PG7
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BU of 6pg7 by Molmil
WDR5delta32 bound to (2-(3-methoxy-3-phenylpropyl)-1H-imidazol-4-yl)methanol
分子名称: DI(HYDROXYETHYL)ETHER, WD repeat-containing protein 5, {2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
6PGD
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BU of 6pgd by Molmil
WDR5delta32 bound to peptidomimetic
分子名称: N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide, SULFATE ION, WD repeat-containing protein 5
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
6PGC
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BU of 6pgc by Molmil
WDR5delta32 bound to methyl benzyl(4-(4-(hydroxymethyl)-1H-imidazol-2-yl)butyl)carbamate
分子名称: SULFATE ION, WD repeat-containing protein 5, methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
6PG6
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BU of 6pg6 by Molmil
WDR5delta23 bound to N-(4-(5-(hydroxymethyl)-1H-imidazol-2-yl)butyl)acetamide
分子名称: CHLORIDE ION, N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide, SULFATE ION, ...
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
6PGF
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BU of 6pgf by Molmil
WDR5delta32 bound to N-(4-(4-(hydroxymethyl)-1H-imidazol-2-yl)butyl)acrylamide
分子名称: N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}prop-2-enamide, SULFATE ION, WD repeat-containing protein 5
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
7K4O
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BU of 7k4o by Molmil
Tannin acyl hydrolase from Aspergillus niger
分子名称: 2-[2-(2-ethoxyethoxy)ethoxy]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Ren, B.
登録日2020-09-15
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structure of fungal tannase from Aspergillus niger.
Acta Crystallogr D Struct Biol, 77, 2021
6PG3
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BU of 6pg3 by Molmil
WDR5delta23 bound to (2-butyl-1H-imidazol-4-yl)methanol
分子名称: (2-butyl-1H-imidazol-4-yl)methanol, WD repeat-containing protein 5
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
6PG5
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BU of 6pg5 by Molmil
WDR5delta32 bound to benzyl (4-(5-(hydroxymethyl)-1H-imidazol-2-yl)butyl)carbamate
分子名称: SULFATE ION, WD repeat-containing protein 5, benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
6PGB
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BU of 6pgb by Molmil
WDR5delta32 bound to N-(4-(5-(hydroxymethyl)-1H-imidazol-2-yl)butyl)-2-phenylacetamide
分子名称: N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide, SULFATE ION, WD repeat-containing protein 5
著者Dennis, M.L, Peat, T.S.
登録日2019-06-24
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019

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