5DYK
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![BU of 5dyk by Molmil](/molmil-images/mine/5dyk) | Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum - Apo form | Descriptor: | 1,2-ETHANEDIOL, CGMP-dependent protein kinase, GLYCEROL, ... | Authors: | Wernimont, A.K, Tempel, W, He, H, Seitova, A, Hills, T, Neculai, A.M, Baker, D.A, Flueck, C, Kettleborough, C.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, El Bakkouri, M, Structural Genomics Consortium (SGC) | Deposit date: | 2015-09-24 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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6RNG
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![BU of 6rng by Molmil](/molmil-images/mine/6rng) | Dipeptide Gly-Pro binds to a glycolytic enzyme fructose bisphosphate aldolase | Descriptor: | Fructose-bisphosphate aldolase 6, cytosolic, GLYCINE, ... | Authors: | Shahar, A, Zarivach, R, Skirycz, A, Wojciechowska, I. | Deposit date: | 2019-05-08 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Dipeptide Gly-Pro binds to a glycolytic enzyme fructose bisphosphate aldolase Not Published
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4HOI
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![BU of 4hoi by Molmil](/molmil-images/mine/4hoi) | |
5E3J
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![BU of 5e3j by Molmil](/molmil-images/mine/5e3j) | The response regulator RstA is a potential drug target for Acinetobacter baumannii | Descriptor: | Response regulator RstA | Authors: | Russo, T.A, Manohar, A, Beanan, J.M, Olson, R, MacDonald, U, Graham, J, Umland, T.C. | Deposit date: | 2015-10-02 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Response Regulator BfmR Is a Potential Drug Target for Acinetobacter baumannii. Msphere, 1, 2016
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6RRX
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![BU of 6rrx by Molmil](/molmil-images/mine/6rrx) | GOLGI ALPHA-MANNOSIDASE II in complex with (2S,3R)-2-(Hydroxymethyl)-3-piperidinol | Descriptor: | (2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol, 1,2-ETHANEDIOL, Alpha-mannosidase 2, ... | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2019-05-20 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors. J.Am.Chem.Soc., 142, 2020
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5DP0
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![BU of 5dp0 by Molmil](/molmil-images/mine/5dp0) | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 4-fluorophenylamino-substituted triaryl-ethylene derivative 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol | Descriptor: | 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol, 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: | 2015-09-11 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.382 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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4HTC
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![BU of 4htc by Molmil](/molmil-images/mine/4htc) | THE REFINED STRUCTURE OF THE HIRUDIN-THROMBIN COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | Authors: | Tulinsky, A, Rydel, T.J, Bode, W, Huber, R. | Deposit date: | 1993-06-25 | Release date: | 1994-01-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Refined structure of the hirudin-thrombin complex. J.Mol.Biol., 221, 1991
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6RP3
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![BU of 6rp3 by Molmil](/molmil-images/mine/6rp3) | Truncated Norcoclaurine synthase with reaction intermediate mimic | Descriptor: | 1,2-ETHANEDIOL, 4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol, S-norcoclaurine synthase | Authors: | Keep, N.H, Roddan, R, Sula, A. | Deposit date: | 2019-05-13 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Acceptance and Kinetic Resolution of alpha-Methyl-Substituted Aldehydes by Norcoclaurine Synthases Acs Catalysis, 2019
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6RRJ
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![BU of 6rrj by Molmil](/molmil-images/mine/6rrj) | GOLGI ALPHA-MANNOSIDASE II in complex with 5-(Adamantan-1yl-methoxy)-pentyl 2,5-dideoxy-2,5-imino-D-talo-hexonamide | Descriptor: | (2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Alpha-mannosidase 2, ... | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2019-05-20 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors. J.Am.Chem.Soc., 142, 2020
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5EAL
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![BU of 5eal by Molmil](/molmil-images/mine/5eal) | Crystal structure of human WDR5 in complex with compound 9h | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide, CHLORIDE ION, ... | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | Deposit date: | 2015-10-16 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of human WDR5 in complex with compound 9h to be published
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6RRU
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![BU of 6rru by Molmil](/molmil-images/mine/6rru) | GOLGI ALPHA-MANNOSIDASE II in complex with (5R,6R,7S,8S)-5,6,7,8-tetrahydro-5-(hydroxymethyl)-3-(3-phenylpropyl)imidazo[1,2-a]pyridine-6,7,8-triol | Descriptor: | (5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol, Alpha-mannosidase 2, ZINC ION | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2019-05-20 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors. J.Am.Chem.Soc., 142, 2020
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5DRJ
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![BU of 5drj by Molmil](/molmil-images/mine/5drj) | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3-methyl 2,5-diarylthiophene-core ligand 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol) | Descriptor: | 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol), 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: | 2015-09-15 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DTU
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![BU of 5dtu by Molmil](/molmil-images/mine/5dtu) | |
6RZH
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![BU of 6rzh by Molmil](/molmil-images/mine/6rzh) | Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | Descriptor: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-06-13 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.947 Å) | Cite: | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C. Jacs Au, 1, 2021
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5DWJ
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![BU of 5dwj by Molmil](/molmil-images/mine/5dwj) | 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
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5DWI
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![BU of 5dwi by Molmil](/molmil-images/mine/5dwi) | 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
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6S06
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![BU of 6s06 by Molmil](/molmil-images/mine/6s06) | Crystal structure of haloalkane dehalogenase LinB D147C+L177C mutant (LinB73) from Sphingobium japonicum UT26 | Descriptor: | CHLORIDE ION, Haloalkane dehalogenase, MAGNESIUM ION | Authors: | Iermak, I, Mesters, J.R, Degtjarik, O, Chaloupkova, R, Kuta Smatanova, I. | Deposit date: | 2019-06-14 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Description of Transport Tunnel in Haloalkane Dehalogenase Variant LinB D147C+L177C from Sphingobium japonicum Catalysts, 2021
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5DXP
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![BU of 5dxp by Molmil](/molmil-images/mine/5dxp) | 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
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5DZI
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![BU of 5dzi by Molmil](/molmil-images/mine/5dzi) | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol | Descriptor: | 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol, 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: | 2015-09-25 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DZ0
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![BU of 5dz0 by Molmil](/molmil-images/mine/5dz0) | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol | Descriptor: | 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol, 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: | 2015-09-25 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5ENJ
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![BU of 5enj by Molmil](/molmil-images/mine/5enj) | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-14 N11530 (SGC - Diamond I04-1 fragment screening) | Descriptor: | MAGNESIUM ION, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem Sci, 7, 2016
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5EO7
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![BU of 5eo7 by Molmil](/molmil-images/mine/5eo7) | Crystal structure of AOL | Descriptor: | Predicted protein, SULFATE ION, methyl 1-seleno-alpha-L-fucopyranoside | Authors: | Kato, R, Kiso, M, Ishida, H, Ando, H, Suzuki, T, Shimabukuro, S, Makyio, H. | Deposit date: | 2015-11-10 | Release date: | 2016-06-29 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Six independent fucose-binding sites in the crystal structure of Aspergillus oryzae lectin Biochem.Biophys.Res.Commun., 477, 2016
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2YP1
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![BU of 2yp1 by Molmil](/molmil-images/mine/2yp1) | Crystallization of a 45 kDa peroxygenase- peroxidase from the mushroom Agrocybe aegerita and structure determination by SAD utilizing only the haem iron | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Piontek, K, Strittmatter, E, Ullrich, R, Plattner, D.A, Hofrichter, M. | Deposit date: | 2012-10-29 | Release date: | 2013-10-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural Basis of Substrate Conversion in a New Aromatic Peroxygenase: P450 Functionality with Benefits J.Biol.Chem., 288, 2013
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6S4M
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![BU of 6s4m by Molmil](/molmil-images/mine/6s4m) | Crystal structure of the human organic anion transporter MFSD10 (TETRAN) | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CITRIC ACID, Major facilitator superfamily domain-containing protein 10 | Authors: | Pascoa, T.C, Pike, A.C.W, Bushell, S.R, Quigley, A, Chu, A, Mukhopadhyay, S.M.M, Shrestha, L, Venkaya, S, Chalk, R, Burgess-Brown, N.A, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-28 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the human organic anion transporter TETRAN (MFSD10) To be published
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5EGE
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![BU of 5ege by Molmil](/molmil-images/mine/5ege) | Structure of ENPP6, a choline-specific glycerophosphodiester-phosphodiesterase | Descriptor: | 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, ... | Authors: | Morita, J, Kano, K, Kato, K, Takita, H, Ishitani, R, Nishimasu, H, Nureki, O, Aoki, J. | Deposit date: | 2015-10-27 | Release date: | 2016-03-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and biological function of ENPP6, a choline-specific glycerophosphodiester-phosphodiesterase Sci Rep, 6, 2016
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