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7HRM
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BU of 7hrm by Molmil
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z445135574
分子名称: 1-benzothiophen-6-amine 1,1-dioxide, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ...
著者Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F.
登録日2024-12-23
公開日2025-08-13
実験手法X-RAY DIFFRACTION (1.829 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5QJW
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BU of 5qjw by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z198194396
分子名称: 1,2-ETHANEDIOL, 4-(furan-2-carbonyl)piperazine-1-carboxamide, ADP-sugar pyrophosphatase, ...
著者Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F.
登録日2018-10-31
公開日2018-12-19
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QQI
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BU of 5qqi by Molmil
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-178-994
分子名称: 1,2-ETHANEDIOL, Kalirin, N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea, ...
著者Gray, J.L, Krojer, T, Talon, R, Douangamath, A, Jimenez Antunez, C, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P.E, von Delft, F.
登録日2019-05-03
公開日2019-12-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献PanDDA analysis group deposition
To Be Published
3RME
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BU of 3rme by Molmil
AMCase in complex with Compound 5
分子名称: Acidic mammalian chitinase, GLYCEROL, N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
著者Olland, A.
登録日2011-04-20
公開日2011-08-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
4L02
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BU of 4l02 by Molmil
Crystal Structure of SphK1 with inhibitor
分子名称: (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol, Sphingosine kinase 1
著者Min, X, Walker, N, Wang, Z.
登録日2013-05-30
公開日2013-07-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structure guided design of a series of sphingosine kinase (SphK) inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
5QQD
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BU of 5qqd by Molmil
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with Z56880342
分子名称: 1,2-ETHANEDIOL, Kalirin, N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea, ...
著者Gray, J.L, Krojer, T, Talon, R, Douangamath, A, Jimenez Antunez, C, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P.E, von Delft, F.
登録日2019-05-03
公開日2019-12-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5QT2
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BU of 5qt2 by Molmil
PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOPL000074a
分子名称: 1,2-ETHANEDIOL, 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine, DIMETHYL SULFOXIDE, ...
著者Harding, R.J, Tempel, W, DOUANGAMATH, A, BRANDAO-NETO, J, Collins, P.M, Krojer, T, Mader, P, Schapira, M, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V.
登録日2019-06-25
公開日2019-08-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献PanDDA analysis group deposition
To Be Published
4BAF
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BU of 4baf by Molmil
Hen egg-white lysozyme structure in complex with the europium tris- hydroxyethyltriazoledipicolinate complex at 1.51 A resolution.
分子名称: 4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Talon, R, Kahn, R, Gautier, A, Nauton, L, Girard, E.
登録日2012-09-14
公開日2012-11-14
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.507 Å)
主引用文献Clicked Europium Dipicolinate Complexes for Protein X-Ray Structure Determination.
Chem.Commun.(Camb.), 48, 2012
3ALU
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BU of 3alu by Molmil
Crystal structure of CEL-IV complexed with Raffinose
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, Lectin CEL-IV, ...
著者Hatakeyama, T, Hozawa, T, Ishii, K, Kamiya, T, Goda, S, Kusunoki, M, Unno, H.
登録日2010-08-07
公開日2011-01-19
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Galactose recognition by a tetrameric C-type lectin, CEL-IV, containing the EPN carbohydrate recognition motif
J.Biol.Chem., 286, 2011
2OW6
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BU of 2ow6 by Molmil
Golgi alpha-mannosidase II complex with (1r,5s,6s,7r,8s)-1-thioniabicyclo[4.3.0]nonan-5,7,8-triol chloride
分子名称: (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kuntz, D.A.
登録日2007-02-15
公開日2008-01-08
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Binding of sulfonium-ion analogues of di-epi-swainsonine and 8-epi-lentiginosine to Drosophila Golgi alpha-mannosidase II: The role of water in inhibitor binding.
Proteins, 71, 2008
5QTO
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BU of 5qto by Molmil
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with 1R-0641
分子名称: 1,2-ETHANEDIOL, 3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine, ADP-sugar pyrophosphatase, ...
著者Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2019-08-14
公開日2019-12-25
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5QTP
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BU of 5qtp by Molmil
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with AE-0227
分子名称: 1,2-ETHANEDIOL, 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile, ADP-sugar pyrophosphatase, ...
著者Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2019-08-14
公開日2019-12-25
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献PanDDA analysis group deposition
To Be Published
2EQM
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BU of 2eqm by Molmil
Solution structure of the TUDOR domain of PHD finger protein 20-like 1 [Homo sapiens]
分子名称: PHD finger protein 20-like 1
著者Dang, W, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Tarada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
登録日2007-03-30
公開日2007-10-02
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structure of the TUDOR domain of PHD finger protein 20-like 1 [Homo sapiens]
To be Published
2B4E
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BU of 2b4e by Molmil
Crystal Structure of Murine Coronin-1: monoclinic form
分子名称: Coronin-1A
著者Appleton, B.A, Wu, P, Wiesmann, C.
登録日2005-09-23
公開日2005-12-06
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The crystal structure of murine coronin-1: a regulator of actin cytoskeletal dynamics in lymphocytes
Structure, 14, 2006
1Q92
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BU of 1q92 by Molmil
Crystal structure of human mitochondrial deoxyribonucleotidase in complex with the inhibitor PMcP-U
分子名称: 5(3)-deoxyribonucleotidase, GLYCEROL, MAGNESIUM ION, ...
著者Rinaldo-Matthis, A, Rampazzo, C, Balzarini, J, Reichard, P, Bianchi, V, Nordlund, P.
登録日2003-08-22
公開日2004-04-20
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Crystal structures of the mitochondrial deoxyribonucleotidase in complex with two specific inhibitors
Mol.Pharmacol., 65, 2004
5QU8
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BU of 5qu8 by Molmil
Crystal Structure of symmetric swapped human Nck SH3.1 domain, 0.93A, orthorhombic form IV
分子名称: Cytoplasmic protein NCK1, SODIUM ION
著者Rudolph, M.G.
登録日2019-12-13
公開日2020-02-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (0.93 Å)
主引用文献Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
4HA4
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BU of 4ha4 by Molmil
Structure of beta-glycosidase from Acidilobus saccharovorans in complex with glycerol
分子名称: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Beta-galactosidase, GLYCEROL, ...
著者Trofimov, A.A, Polyakov, K.M, Tikhonov, A.V, Bezsudnova, E.Y, Dorovatovskii, P.V, Gumerov, V.M, Ravin, N.V, Skryabin, K.G, Popov, V.O.
登録日2012-09-25
公開日2012-10-10
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Structures of beta-glycosidase from Acidilobus saccharovorans in complexes with tris and glycerol.
Dokl.Biochem.Biophys., 449
4HAW
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BU of 4haw by Molmil
Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1(K548A)-Ran-RanBP1
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Exportin-1, ...
著者Sun, Q, Chook, Y.M.
登録日2012-09-27
公開日2013-01-09
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1.
Proc.Natl.Acad.Sci.USA, 110, 2013
4L71
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BU of 4l71 by Molmil
Crystal Structure of Frameshift Suppressor tRNA SufA6 Bound to Codon CCC-A on the Ribosome
分子名称: 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ...
著者Maehigashi, T, Dunkle, J.A, Dunham, C.M.
登録日2013-06-13
公開日2014-08-06
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3.900001 Å)
主引用文献Structural insights into +1 frameshifting promoted by expanded or modification-deficient anticodon stem loops.
Proc.Natl.Acad.Sci.USA, 111, 2014
4KV8
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BU of 4kv8 by Molmil
Crystal structure of HIV RT in complex with BILR0355BS
分子名称: 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one, HIV Reverse transcriptase P51, HIV Reverse transcriptase P66, ...
著者Coulombe, R.
登録日2013-05-22
公開日2013-07-31
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery.
Bioorg.Med.Chem.Lett., 23, 2013
3RXO
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BU of 3rxo by Molmil
Crystal structure of Trypsin complexed with (3-pyrrol-1-ylphenyl)methanamine
分子名称: 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine, CALCIUM ION, Cationic trypsin, ...
著者Yamane, J, Yao, M, Zhou, Y, Tanaka, I.
登録日2011-05-10
公開日2011-08-24
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities
J.Appl.Crystallogr., 44, 2011
3WE8
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BU of 3we8 by Molmil
Pim-1 kinase in complex with Ruthenium-based inhibitor
分子名称: Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium, SULFATE ION, Serine/threonine-protein kinase pim-1
著者Waehler, K, Kraeling, K, Steuber, H, Meggers, E.
登録日2013-07-02
公開日2014-05-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.954 Å)
主引用文献Non-ATP-Mimetic Organometallic Protein Kinase Inhibitor
ChemistryOpen, 2, 2013
5QU2
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BU of 5qu2 by Molmil
Crystal Structure of human Nck SH3.1 in complex with peptide PPPVPNPDY
分子名称: ACE-PRO-PRO-PRO-VAL-PRO-ASN-PRO-ASP-TYR-NH2, Cytoplasmic protein NCK1, SULFATE ION
著者Rudolph, M.G.
登録日2019-12-13
公開日2020-02-12
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
2AZA
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BU of 2aza by Molmil
STRUCTURE OF AZURIN FROM ALCALIGENES DENITRIFICANS. REFINEMENT AT 1.8 ANGSTROMS RESOLUTION AND COMPARISON OF THE TWO CRYSTALLOGRAPHICALLY INDEPENDENT MOLECULES
分子名称: AZURIN, COPPER (II) ION, SULFATE ION
著者Baker, E.N, Norris, G.E.
登録日1986-10-14
公開日1987-01-15
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of azurin from Alcaligenes denitrificans refinement at 1.8 A resolution and comparison of the two crystallographically independent molecules.
J.Mol.Biol., 203, 1988
5QU7
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BU of 5qu7 by Molmil
Crystal Structure of swapped human Nck SH3.1 domain, 1.3A, orthorhombic form III
分子名称: Cytoplasmic protein NCK1
著者Rudolph, M.G.
登録日2019-12-13
公開日2020-02-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020

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