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3NXO
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BU of 3nxo by Molmil
Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
分子名称: 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Cody, V.
登録日2010-07-14
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
3NXV
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Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
分子名称: 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Cody, V.
登録日2010-07-14
公開日2010-12-01
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
2GQX
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BU of 2gqx by Molmil
Crystal structure of cytochrome p450cam mutant (f87w/y96f/l244a/v247l/c334a) with pentachlorobenzene
分子名称: 1,2,3,4,5-PENTACHLOROBENZENE, Cytochrome P450-cam, POTASSIUM ION, ...
著者Rao, Z, Wong, L.L, Xu, F, Bell, S.G.
登録日2006-04-22
公開日2007-04-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-activity correlations in pentachlorobenzene oxidation by engineered cytochrome P450cam
Protein Eng.Des.Sel., 20, 2007
2BEL
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BU of 2bel by Molmil
Structure of human 11-beta-hydroxysteroid dehydrogenase in complex with NADP and carbenoxolone
分子名称: CARBENOXOLONE, CHLORIDE ION, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, ...
著者Kavanagh, K, Wu, X, Svensson, S, Elleby, B, von Delft, F, Debreczeni, J.E, Sharma, S, Bray, J, Edwards, A, Arrowsmith, C, Sundstrom, M, Abrahmsen, L, Oppermann, U.
登録日2004-11-25
公開日2004-12-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献The High Resolution Structures of Human, Murine and Guinea Pig 11-Beta-Hydroxysteroid Dehydrogenase Type 1 Reveal Critical Differences in Active Site Architecture
To be Published
2C2S
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BU of 2c2s by Molmil
Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate
分子名称: 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE, DIHYDROFOLATE REDUCTASE, GLYCEROL, ...
著者Leung, A.K.W, Reynolds, R.C, Riordan, J.M, Borhani, D.W.
登録日2005-09-29
公開日2007-04-10
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Novel Boron-Containing, Nonclassical Antifolates: Synthesis and Preliminary Biological and Structural Evaluation.
J.Med.Chem., 50, 2007
3NXY
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BU of 3nxy by Molmil
Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
分子名称: 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Cody, V.
登録日2010-07-14
公開日2010-12-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
1CW1
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BU of 1cw1 by Molmil
CRYSTAL STRUCTURE OF ISOCITRATE DEHYDROGENASE MUTANT K230M BOUND TO ISOCITRATE AND MN2+
分子名称: ISOCITRATE DEHYDROGENASE, ISOCITRIC ACID, MANGANESE (II) ION, ...
著者Stroud, R, Finer-Moore, J.
登録日1999-08-25
公開日1999-09-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Active site water molecules revealed in the 2.1 A resolution structure of a site-directed mutant of isocitrate dehydrogenase.
J.Mol.Biol., 295, 2000
4A16
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BU of 4a16 by Molmil
Structure of mouse Acetylcholinesterase complex with Huprine derivative
分子名称: (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Carletti, E, Colletier, J.P, Nachon, F, Weik, M, Ronco, C, Jean, L, Renard, P.Y.
登録日2011-09-14
公開日2012-03-28
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Huprine Derivatives as Sub-Nanomolar Human Acetylcholinesterase Inhibitors: From Rational Design to Validation by X-Ray Crystallography.
Chemmedchem, 7, 2012
2RGQ
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BU of 2rgq by Molmil
Crystal structure of a protein of unknown function with a cystatin-like fold (npun_r3134) from nostoc punctiforme pcc 73102 at 1.80 A resolution
分子名称: DI(HYDROXYETHYL)ETHER, Domain of Unknown Function with a Cystatin-Like Fold, GLYCEROL, ...
著者Joint Center for Structural Genomics (JCSG)
登録日2007-10-04
公開日2007-10-16
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of Domain of Unknown Function with a Cystatin-Like Fold (ZP_00111510.1) from Nostoc punctiforme PCC 73102 at 1.80 A resolution
To be published
1T2F
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BU of 1t2f by Molmil
Human B lactate dehydrogenase complexed with NAD+ and 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
分子名称: 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID, L-lactate dehydrogenase B chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Cameron, A, Read, J, Tranter, R, Winter, V.J, Sessions, R.B, Brady, R.L, Vivas, L, Easton, A, Kendrick, H, Croft, S.L, Barros, D, Lavandera, J.L, Martin, J.J, Risco, F, Garcia-Ochoa, S, Gamo, F.J, Sanz, L, Leon, L, Ruiz, J.R, Gabarro, R, Mallo, A, De Las Heras, F.G.
登録日2004-04-21
公開日2004-05-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Identification and Activity of a Series of Azole-based Compounds with Lactate Dehydrogenase-directed Anti-malarial Activity.
J.Biol.Chem., 279, 2004
5T6N
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BU of 5t6n by Molmil
Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin in complex with the antiviral drug arbidol
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
著者Kadam, R.U, Wilson, I.A.
登録日2016-09-01
公開日2017-01-04
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.541 Å)
主引用文献Structural basis of influenza virus fusion inhibition by the antiviral drug Arbidol.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
2CY5
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BU of 2cy5 by Molmil
Crystal structure of phosphotyrosine binding (PTB) domain of epidermal growth factor receptor pathway substrate-8 (EPS8) related protein 1 from Mus musculus (form-2 crystal)
分子名称: CALCIUM ION, epidermal growth factor receptor pathway substrate 8-like protein 1
著者Mizohata, E, Hamana, H, Morita, S, Kinoshita, Y, Nagano, K, Uda, H, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
登録日2005-07-04
公開日2006-01-04
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of phosphotyrosine binding (PTB) domain of epidermal growth factor receptor pathway substrate-8 (EPS8) related protein 1 from Mus musculus (form-2 crystal)
To be Published
4IS0
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BU of 4is0 by Molmil
Structural Insights into Omega-Class Glutathione Transferases: A Snapshot of Enzyme Reduction and Identification of the Non-Catalytic Ligandin Site.
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Glutathione S-transferase omega-1, L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine, ...
著者Brock, J, Oakley, A.J.
登録日2013-01-15
公開日2013-04-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.721 Å)
主引用文献Structural insights into omega-class glutathione transferases: a snapshot of enzyme reduction and identification of a non-catalytic ligandin site.
Plos One, 8, 2013
3PQD
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BU of 3pqd by Molmil
Crystal structure of L-lactate dehydrogenase from Bacillus subtilis complexed with FBP and NAD+
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, L-lactate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Zhang, Y, Garavito, R.M.
登録日2010-11-26
公開日2012-01-18
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.376 Å)
主引用文献Crystal structure of L-lactate dehydrogenase from Bacillus subtilis complexed with FBP and NAD+
To be Published
2PDG
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BU of 2pdg by Molmil
Human aldose reductase with uracil-type inhibitor at 1.42A.
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
著者Steuber, H, Heine, A, Klebe, G.
登録日2007-03-31
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
4OTJ
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BU of 4otj by Molmil
The complex of murine cyclooxygenase-2 with a conjugate of indomefathin and podophyllotoxin, N-{(succinylpodophyllotoxinyl)but-4-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
分子名称: (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate, 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Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J.
登録日2014-02-13
公開日2015-04-08
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Antitumor Activity of Cytotoxic Cyclooxygenase-2 Inhibitors.
Acs Chem.Biol., 11, 2016
2A91
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BU of 2a91 by Molmil
Crystal structure of ErbB2 domains 1-3
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor tyrosine-protein kinase erbB-2
著者Garrett, T.P.J, McKern, N.M, Lou, M, Elleman, T.C, Adams, T.E, Lovrecz, G.O, Kofler, M, Jorissen, R.N, Nice, E.C, Burgess, A.W.
登録日2005-07-11
公開日2005-07-26
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献The Crystal Structure of a Truncated ErbB2 Ectodomain Reveals an Active Conformation, Poised to Interact with Other ErbB Receptors
Mol.Cell, 11, 2003
4GM7
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BU of 4gm7 by Molmil
Structure of cinnamic acid bound bovine lactoperoxidase at 2.6A resolution.
分子名称: 1,2-ETHANEDIOL, 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Pandey, N, Singh, A.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P.
登録日2012-08-15
公開日2012-09-19
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure of cinnamic acid bound bovine lactoperoxidase at 2.6A resolution
To be Published
3VT7
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BU of 3vt7 by Molmil
Crystal structures of rat VDR-LBD with W282R mutation
分子名称: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, COACTIVATOR PEPTIDE DRIP, Vitamin D3 receptor
著者Nakabayashi, M, Shimizu, M, Ikura, T, Ito, N.
登録日2012-05-19
公開日2013-05-22
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structures of hereditary vitamin D-resistant rickets-associated vitamin D receptor mutants R270L and W282R bound to 1,25-dihydroxyvitamin D3 and synthetic ligands.
J.Med.Chem., 56, 2013
5XFI
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BU of 5xfi by Molmil
Crystal structure of Calsepa lectin in complex with biantennary N-glycan
分子名称: 1,2-ETHANEDIOL, BENZOIC ACID, Lectin, ...
著者Nagae, M, Yamaguchi, Y.
登録日2017-04-10
公開日2017-10-18
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.653 Å)
主引用文献Distinct roles for each N-glycan branch interacting with mannose-binding type Jacalin-related lectins Orysata and Calsepa.
Glycobiology, 27, 2017
2PPE
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BU of 2ppe by Molmil
Reduced H145A mutant of AfNiR exposed to NO
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, COPPER (I) ION, ...
著者Tocheva, E.I, Murphy, M.E.P.
登録日2007-04-28
公開日2008-01-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Stable copper-nitrosyl formation by nitrite reductase in either oxidation state
Biochemistry, 46, 2007
1IKO
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BU of 1iko by Molmil
CRYSTAL STRUCTURE OF THE MURINE EPHRIN-B2 ECTODOMAIN
分子名称: EPHRIN-B2, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
著者Toth, J, Cutforth, T, Gelinas, A.D, Bethoney, K.A, Bard, J, Harrison, C.J.
登録日2001-05-03
公開日2002-05-03
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Crystal structure of an ephrin ectodomain.
Dev.Cell, 1, 2001
4FGG
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BU of 4fgg by Molmil
S. aureus dihydrofolate reductase co-crystallized with propyl-DAP isobutenyl-dihydrophthalazine inhibitor
分子名称: (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ...
著者Bourne, C.R, Barrow, W.W.
登録日2012-06-04
公開日2013-01-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines.
Chemmedchem, 7, 2012
3ML1
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BU of 3ml1 by Molmil
Crystal Structure of the Periplasmic Nitrate Reductase from Cupriavidus necator
分子名称: 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DIOXOTHIOMOLYBDENUM(VI) ION, Diheme cytochrome c napB, ...
著者Coelho, C, Trincao, J, Romao, M.J.
登録日2010-04-16
公開日2011-04-06
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The crystal structure of Cupriavidus necator nitrate reductase in oxidized and partially reduced states
J.Mol.Biol., 408, 2011
5QIB
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BU of 5qib by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with FMOPL000388a
分子名称: 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, 5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione, Hydroxyacid oxidase 1
著者MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W.
登録日2018-05-22
公開日2018-07-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published

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