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4ABF
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BU of 4abf by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE, CALCIUM ION, ...
著者Newman, J, Peat, T.S.
登録日2011-12-08
公開日2012-02-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
6KLJ
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BU of 6klj by Molmil
Crystal Structure of the Zea Mays laccase 3 complexed with coniferyl
分子名称: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal, 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Xie, T, Liu, Z.C, Wang, G.G.
登録日2019-07-30
公開日2020-01-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Structural basis for monolignol oxidation by a maize laccase.
Nat.Plants, 6, 2020
1OAP
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BU of 1oap by Molmil
Mad structure of the periplasmique domain of the Escherichia coli PAL protein
分子名称: PEPTIDOGLYCAN-ASSOCIATED LIPOPROTEIN, SULFATE ION
著者Abergel, C, Walburger, A, Bouveret, E, Claverie, J.M.
登録日2003-01-20
公開日2004-02-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Crystallization and preliminary crystallographic study of the peptidoglycan-associated lipoprotein from Escherichia coli.
Acta Crystallogr.,Sect.D, 57, 2001
5KSP
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BU of 5ksp by Molmil
hMiro1 C-domain GDP Complex C2221 Crystal Form
分子名称: CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, Mitochondrial Rho GTPase 1
著者Klosowiak, J.L, Focia, P.J, Rice, S.E, Freymann, D.M.
登録日2016-07-08
公開日2016-09-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.162 Å)
主引用文献Structural insights into Parkin substrate lysine targeting from minimal Miro substrates.
Sci Rep, 6, 2016
5DM0
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BU of 5dm0 by Molmil
Crystal structure of the plantazolicin methyltransferase BamL in complex with triazolic desmethylPZN analog and SAH
分子名称: S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate, ...
著者Hao, Y, Nair, S.K.
登録日2015-09-07
公開日2015-09-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Insights into methyltransferase specificity and bioactivity of derivatives of the antibiotic plantazolicin.
Acs Chem.Biol., 10, 2015
1UT2
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BU of 1ut2 by Molmil
AfaE-3 adhesin from Escherichia Coli
分子名称: AFIMBRIAL ADHESIN AFA-III, SULFATE ION
著者Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, Dumerle, L, Barlow, P, Medof, E, Smith, R.A.G, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S.
登録日2003-12-02
公開日2004-08-31
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献High Resolution Studies of the Afa/Dr Adhesin Drae and its Interaction with Chloramphenicol
J.Biol.Chem., 279, 2004
1UYU
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BU of 1uyu by Molmil
Xenon COMPLEX OF wildtype P450CAM FROM PSEUDOMONAS PUTIDA
分子名称: CAMPHOR, CYTOCHROME P450-CAM, POTASSIUM ION, ...
著者Wade, R.C, Winn, P.J, Schlichting, I, Sudarko, X.
登録日2004-03-02
公開日2005-03-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Survey of Active Site Access Channels in Cytochromes P450
J.Inorg.Biochem., 98, 2004
1UNU
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BU of 1unu by Molmil
Structure Based Engineering of Internal Molecular Surfaces Of Four Helix Bundles
分子名称: CHLORIDE ION, GENERAL CONTROL PROTEIN GCN4
著者Yadav, M.K, Redman, J.E, Alvarez-Gutierrez, J.M, Zhang, Y, Stout, C.D, Ghadiri, M.R.
登録日2003-09-15
公開日2004-10-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Structure-Based Engineering of Internal Cavities in Coiled-Coil Peptides
Biochemistry, 44, 2005
1YXN
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BU of 1yxn by Molmil
Pseudo-atomic model of a fiberless isometric variant of bacteriophage phi29
分子名称: Major head protein
著者Morais, M.C, Choi, K.H, Koti, J.S, Chipman, P.R, Anderson, D.L, Rossmann, M.G.
登録日2005-02-22
公開日2005-04-26
最終更新日2024-02-14
実験手法ELECTRON MICROSCOPY (7.9 Å)
主引用文献Conservation of the Capsid Structure in Tailed dsDNA Bacteriophages: the Pseudoatomic Structure of phi29
Mol.Cell, 18, 2005
3IMR
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BU of 3imr by Molmil
Transthyretin in complex with (E)-2,6-dibromo-4-(2,6-dichlorostyryl)phenol
分子名称: 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol, Transthyretin
著者Connelly, S, Wilson, I.A.
登録日2009-08-11
公開日2010-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
1SUP
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BU of 1sup by Molmil
SUBTILISIN BPN' AT 1.6 ANGSTROMS RESOLUTION: ANALYSIS OF DISCRETE DISORDER AND COMPARISON OF CRYSTAL FORMS
分子名称: CALCIUM ION, SODIUM ION, SUBTILISIN BPN', ...
著者Gallagher, D.T, Oliver, J.D, Betzel, C, Gilliland, G.L.
登録日1995-08-14
公開日1995-11-14
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Subtilisin BPN' at 1.6 A resolution: analysis for discrete disorder and comparison of crystal forms.
Acta Crystallogr.,Sect.D, 52, 1996
3I7C
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BU of 3i7c by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NA-PP2
分子名称: 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
著者Larson, E.T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
登録日2009-07-08
公開日2010-02-09
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors.
Nat.Struct.Mol.Biol., 17, 2010
1TO2
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BU of 1to2 by Molmil
crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59K, in pH 9 cryosoak
分子名称: CALCIUM ION, CITRIC ACID, POLYETHYLENE GLYCOL (N=34), ...
著者Radisky, E.S, Kwan, G, Karen Lu, C.J, Koshland Jr, D.E.
登録日2004-06-11
公開日2004-11-09
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Binding, Proteolytic, and Crystallographic Analyses of Mutations at the Protease-Inhibitor Interface of the Subtilisin BPN'/Chymotrypsin Inhibitor 2 Complex(,).
Biochemistry, 43, 2004
2AFM
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BU of 2afm by Molmil
Crystal structure of human glutaminyl cyclase at pH 6.5
分子名称: Glutaminyl-peptide cyclotransferase, SULFATE ION, ZINC ION
著者Huang, K.F, Liu, Y.L, Cheng, W.J, Ko, T.P, Wang, A.H.J.
登録日2005-07-26
公開日2005-08-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Crystal structures of human glutaminyl cyclase, an enzyme responsible for protein N-terminal pyroglutamate formation
Proc.Natl.Acad.Sci.Usa, 102, 2005
1TO1
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BU of 1to1 by Molmil
crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 Y61A mutant
分子名称: CALCIUM ION, CITRIC ACID, PENTAETHYLENE GLYCOL, ...
著者Radisky, E.S, Kwan, G, Karen Lu, C.J, Koshland Jr, D.E.
登録日2004-06-11
公開日2004-11-09
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Binding, Proteolytic, and Crystallographic Analyses of Mutations at the Protease-Inhibitor Interface of the Subtilisin BPN'/Chymotrypsin Inhibitor 2 Complex(,).
Biochemistry, 43, 2004
4ABG
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BU of 4abg by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE, CALCIUM ION, ...
著者Newman, J, Peat, T.S.
登録日2011-12-08
公開日2012-02-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
6NWB
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BU of 6nwb by Molmil
PYL10 bound to the selective agonist hexabactin
分子名称: Abscisic acid receptor PYL10, N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide
著者Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R.
登録日2019-02-06
公開日2020-02-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.003 Å)
主引用文献PYL10 bound to the selective agonist hexabactin
To Be Published
4ABA
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BU of 4aba by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine, CALCIUM ION, ...
著者Newman, J, Peat, T.S.
登録日2011-12-08
公開日2012-02-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
1ZV4
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BU of 1zv4 by Molmil
Structure of the Regulator of G-Protein Signaling 17 (RGSZ2)
分子名称: Regulator of G-protein signaling 17
著者Schoch, G.A, Jansson, A, Elkins, J.M, Haroniti, A, Niesen, F.H, Bunkoczi, G, Lee, W.H, Turnbull, A.P, Yang, X, Sundstrom, M, Arrowsmith, C, Edwards, A, Marsden, B, Gileadi, O, Ball, L, von Delft, F, Doyle, D.A, Structural Genomics Consortium (SGC)
登録日2005-06-01
公開日2005-06-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits.
Proc.Natl.Acad.Sci.Usa, 105, 2008
6NR1
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BU of 6nr1 by Molmil
The X-ray crystal structure of Streptococcus pneumoniae Fatty Acid Kinase (Fak) B2 protein loaded with Vaccenic acid (C18:1 delta11) to 2.1 Angstrom resolution
分子名称: Fatty Acid Kinase (Fak) B2 protein (SPR1019), GLYCEROL, VACCENIC ACID
著者Cuypers, M.G, Gullett, J.M, Subramanian, C, White, S.W, Rock, C.O.
登録日2019-01-22
公開日2019-08-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The X-ray crystal structure of Streptococcus pneumoniae Fatty Acid Kinase (Fak) B2 protein loaded with Vaccenic acid (C18:1 delta11) to 2.1 Angstrom resolution
To Be Published
4AOQ
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BU of 4aoq by Molmil
Cationic trypsin in complex with mutated Spinacia oleracea trypsin inhibitor III (SOTI-III) (F14A)
分子名称: CALCIUM ION, CATIONIC TRYPSIN, PENTAETHYLENE GLYCOL, ...
著者Schmelz, S, Glotzbach, B, Reinwarth, M, Christmann, A, Kolmar, H, Heinz, D.W.
登録日2012-03-29
公開日2013-01-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Characterization of Spinacia Oleracea Trypsin Inhibitor III (Soti-III)
Acta Crystallogr.,Sect.D, 69, 2013
4AB8
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BU of 4ab8 by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine, CALCIUM ION, ...
著者Newman, J, Peat, T.S.
登録日2011-12-08
公開日2012-02-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
3L8L
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BU of 3l8l by Molmil
Gramicidin D complex with sodium iodide
分子名称: GRAMICIDIN D, IODIDE ION, METHANOL, ...
著者Olczak, A, Glowka, M.L, Szczesio, M, Bojarska, J, Wawrzak, Z, Duax, W.L.
登録日2009-12-31
公開日2010-07-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献The first crystal structure of a gramicidin complex with sodium: high-resolution study of a nonstoichiometric gramicidin D-NaI complex.
Acta Crystallogr.,Sect.D, 66, 2010
3LU6
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BU of 3lu6 by Molmil
Human serum albumin in complex with compound 1
分子名称: Serum albumin, [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid
著者Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H.
登録日2010-02-17
公開日2010-10-27
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
5EBT
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BU of 5ebt by Molmil
Tankyrase 1 with Phthalazinone 2
分子名称: (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ...
著者Kazmirski, S.L, Johannes, J.
登録日2015-10-19
公開日2016-03-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015

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