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5GQD
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Crystal structure of covalent glycosyl-enzyme intermediate of xylanase mutant (T82A, N127S, and E128H) from Streptomyces olivaceoviridis E-86
Descriptor: Beta-xylanase, GLYCEROL, beta-D-xylopyranose-(1-4)-alpha-D-xylopyranose
Authors:Suzuki, R, Fujimoto, Z, Kaneko, S, Kuno, A.
Deposit date:2016-08-07
Release date:2017-08-09
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Azidolysis by the Formation of Stable Ser-His Catalytic Dyad in a Glycoside Hydrolase Family 10 Xylanase Mutant
J.Appl.Glyosci., 65, 2019
5DWI
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BU of 5dwi by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 2-Chloro-substituted Diaryl-imine analog 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
Descriptor: 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Wright, N.J, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W.
Deposit date:2015-09-22
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
5DXP
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BU of 5dxp by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol
Descriptor: 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W.
Deposit date:2015-09-23
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
5DWJ
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BU of 5dwj by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 4-Fluoro-substituted Diaryl-imine analog 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
Descriptor: 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Wright, N.J, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W.
Deposit date:2015-09-22
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
5BQG
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BU of 5bqg by Molmil
Crystal Structure of mPGES-1 Bound to an Inhibitor
Descriptor: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ...
Authors:Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.436 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
3Q4L
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BU of 3q4l by Molmil
Structure of a small peptide ligand bound to E.coli DNA sliding clamp
Descriptor: DNA polymerase III subunit beta, SODIUM ION, peptide ligand
Authors:Wolff, P, Olieric, V, Briand, J.P, Chaloin, O, Dejaegere, A, Dumas, P, Ennifar, E, Guichard, G, Wagner, J, Burnouf, D.
Deposit date:2010-12-23
Release date:2011-12-28
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
3Q4J
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BU of 3q4j by Molmil
Structure of a small peptide ligand bound to E.coli DNA sliding clamp
Descriptor: DNA polymerase III subunit beta, peptide ligand
Authors:Wolff, P, Olieric, V, Briand, J.P, Chaloin, O, Dejaegere, A, Dumas, P, Ennifar, E, Guichard, G, Wagner, J, Burnouf, D.
Deposit date:2010-12-23
Release date:2011-12-28
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
9IY2
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BU of 9iy2 by Molmil
Immune complex of HEV-E2s, nAb 8C11 and nAb 8H3
Descriptor: Heavy Chain of mAb 8C11, Heavy Chain of mAb 8H3, Light Chain of mAb 8C11, ...
Authors:Minghua, Z, Lizhi, Z, Ying, G, Shaowei, L.
Deposit date:2024-07-29
Release date:2024-08-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3.476 Å)
Cite:Structural basis for the synergetic neutralization of hepatitis E virus by antibody-antibody interaction
To Be Published
5FMG
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BU of 5fmg by Molmil
Structure and function based design of Plasmodium-selective proteasome inhibitors
Descriptor: (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide, BETA3 PROTEASOME SUBUNIT, PUTATIVE, ...
Authors:Li, H, O'Donoghue, A.J, van der Linden, W.A, Xie, S.C, Yoo, E, Foe, I.T, Tilley, L, Craik, C.S, da Fonseca, P.C.A, Bogyo, M.
Deposit date:2015-11-04
Release date:2016-03-02
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors
Nature, 530, 2016
1O6T
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BU of 1o6t by Molmil
Internalin (INLA, Listeria monocytogenes) - functional domain, uncomplexed
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ...
Authors:Schubert, W.-D, Urbanke, C, Ziehm, T, Beier, V, Machner, M.P, Domann, E, Wehland, J, Chakraborty, T, Heinz, D.W.
Deposit date:2002-10-15
Release date:2002-12-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Internalin, a Major Invasion Protein of Listeria Monocytogenes, in Complex with its Human Receptor E-Cadherin
Cell(Cambridge,Mass.), 111, 2002
5BQH
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BU of 5bqh by Molmil
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Descriptor: (2-hydroxyethoxy)acetaldehyde, GLUTATHIONE, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, ...
Authors:Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
7JQW
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BU of 7jqw by Molmil
The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex with cesium ion at the metal coordination site. The single beta-Q114 rotamer conformation allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring
Descriptor: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-AMINOPHENOL, ...
Authors:Hilario, E, Dunn, M.F, Mueller, L.J.
Deposit date:2020-08-11
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex with cesium ion at the metal coordination site. The single beta-Q114 rotamer conformation allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
2F7X
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BU of 2f7x by Molmil
Protein Kinase A bound to (S)-2-(1H-Indol-3-yl)-1-[5-((E)-2-pyridin-4-yl-vinyl)-pyridin-3-yloxymethyl]-ethylamine
Descriptor: (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE, PKI, inhibitory peptide, ...
Authors:Li, Q, Li, T, Zhu, G.D, Gong, J, Claibone, A, Dalton, C, Luo, Y, Johnson, E.F, Shi, Y, Liu, X, Klinghofer, V, Bauch, J.L, Marsh, K.C, Bouska, J.J, Arries, S, De Jong, R, Oltersdorf, T, Stoll, V.S, Jakob, C.G, Rosenberg, S.H, Giranda, V.L.
Deposit date:2005-12-01
Release date:2006-06-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of trans-3,4'-bispyridinylethylenes as potent and novel inhibitors of protein kinase B (PKB/Akt) for the treatment of cancer: Synthesis and biological evaluation.
Bioorg.Med.Chem.Lett., 16, 2006
5XMM
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BU of 5xmm by Molmil
FLA-E*01801-167W/S
Descriptor: Beta-2-microglobulin, Gag polyprotein, MHC class I antigen alpha chain
Authors:Liang, R, Sun, Y, Wang, J, Wu, Y, Zhang, N, Xia, C.
Deposit date:2017-05-15
Release date:2017-12-13
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Major Histocompatibility Complex Class I (FLA-E*01801) Molecular Structure in Domestic Cats Demonstrates Species-Specific Characteristics in Presenting Viral Antigen Peptides
J. Virol., 92, 2018
5BQI
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BU of 5bqi by Molmil
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Descriptor: (2-hydroxyethoxy)acetaldehyde, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ...
Authors:Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
1JR0
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BU of 1jr0 by Molmil
CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0011
Descriptor: (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE, cholera toxin B subunit
Authors:Merritt, E.A, Hol, W.G.J.
Deposit date:2001-08-09
Release date:2002-05-08
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Chem.Biol., 9, 2002
3Q4K
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BU of 3q4k by Molmil
Structure of a small peptide ligand bound to E.coli DNA sliding clamp
Descriptor: DNA polymerase III subunit beta, peptide ligand
Authors:Wolff, P, Olieric, V, Briand, J.P, Chaloin, O, Dejaegere, A, Dumas, P, Ennifar, E, Guichard, G, Wagner, J, Burnouf, D.
Deposit date:2010-12-23
Release date:2011-12-28
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
3QIU
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BU of 3qiu by Molmil
Crystal structure of the 226 TCR in complex with MCC/I-Ek
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, H-2 CLASS II HISTOCOMPATIBILITY ANTIGEN, E-K alpha chain, ...
Authors:Kruse, A.C, Ely, L.K, Newell, E.W, Davis, M.M, Garcia, K.C.
Deposit date:2011-01-27
Release date:2011-04-27
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis of specificity and cross-reactivity in T cell receptors specific for cytochrome c-I-E(k).
J.Immunol., 186, 2011
1KTL
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BU of 1ktl by Molmil
The human non-classical major histocompatibility complex molecule HLA-E
Descriptor: BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ALPHA CHAIN, ...
Authors:Holmes, M.A, Strong, R.K.
Deposit date:2002-01-16
Release date:2003-02-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:HLA-E allelic variants: Correlating differential expression, peptide affinities, crystal structures and thermal stabilities
J.Biol.Chem., 278, 2003
2HNH
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BU of 2hnh by Molmil
Crystal structure of the catalytic alpha subunit of E. coli replicative DNA polymerase III
Descriptor: DNA polymerase III alpha subunit, PHOSPHATE ION
Authors:Meindert, M.H, Georgescu, R.E, Lee, S, O'Donnell, M, Kuriyan, J.
Deposit date:2006-07-12
Release date:2006-09-19
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of the Catalytic alpha Subunit of E. coli Replicative DNA Polymerase III.
Cell(Cambridge,Mass.), 126, 2006
2HQA
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BU of 2hqa by Molmil
Crystal structure of the catalytic alpha subunit of E. Coli replicative DNA polymerase III
Descriptor: DNA polymerase III alpha subunit, PHOSPHATE ION
Authors:Lamers, M.H, Georgescu, R.E, Lee, S.G, O'Donnell, M, Kuriyan, J.
Deposit date:2006-07-18
Release date:2006-09-19
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of the Catalytic alpha Subunit of E. coli Replicative DNA Polymerase III.
Cell(Cambridge,Mass.), 126, 2006
3GLZ
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BU of 3glz by Molmil
Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11)
Descriptor: 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid, Transthyretin
Authors:Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C.
Deposit date:2009-03-12
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis
Plos One, 4, 2009
3ZDB
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BU of 3zdb by Molmil
Structure of E. coli ExoIX in complex with the palindromic 5ov4 DNA oligonucleotide, di-magnesium and potassium
Descriptor: 5OV4 DNA, 5'-D(*AP*AP*AP*AP*GP*CP*GP*TP*AP*CP*GP*CP)-3', ACETATE ION, ...
Authors:Hemsworth, G.R, Anstey-Gilbert, C.S, Flemming, C.S, Hodskinson, M.R.G, Zhang, J, Sedelnikova, S.E, Stillman, T.J, Sayers, J.R, Artymiuk, P.J.
Deposit date:2012-11-26
Release date:2013-07-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:The Structure of E. Coli Exoix - Implications for DNA Binding and Catalysis in Flap Endonucleases
Nucleic Acids Res., 41, 2013
5NG1
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BU of 5ng1 by Molmil
TUBULIN-MTC-zampanolide complex
Descriptor: (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide, (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Field, J.J, Pera, B, Estevez Gallego, J, Calvo, E, Rodriguez-Salarichs, J, Saez-Calvo, G, Zuwerra, D, Jordi, M, Prota, A.E, Menchon, G, Miller, J.H, Altmann, K.-H, Diaz, J.F.
Deposit date:2017-03-16
Release date:2017-10-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Zampanolide Binding to Tubulin Indicates Cross-Talk of Taxane Site with Colchicine and Nucleotide Sites.
J. Nat. Prod., 81, 2018
6HWV
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BU of 6hwv by Molmil
Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3)
Descriptor: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Mueller, M.P, Rauh, D.
Deposit date:2018-10-15
Release date:2019-04-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019

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