5JDA
 
 | | Bacillus cereus CotH kinase plus Mg2+/AMP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tomchick, D.R, Tagliabracci, V.S, Sreelatha, A. | | Deposit date: | 2016-04-15 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Phosphorylation of spore coat proteins by a family of atypical protein kinases.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5JD9
 | | Bacillus cereus CotH kinase | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Spore coat protein H | | Authors: | Tomchick, D.R, Tagliabracci, V.S, Sreelatha, A. | | Deposit date: | 2016-04-15 | | Release date: | 2016-05-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Phosphorylation of spore coat proteins by a family of atypical protein kinases.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6E4L
 | | The structure of the N-terminal domain of human clathrin heavy chain 1 (nTD) in complex with ES9 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide, ACETATE ION, ... | | Authors: | Dejonghe, W, Sharma, I, Denoo, B, Munck, S.D, Bulut, H, Mylle, E, Vasileva, M, Lu, Q, Savatin, D.V, Mishev, K, Nerinckx, W, Staes, A, Drozdzecki, A, Audenaert, D, Madder, A, Friml, J, Damme, D.V, Gevaert, K, Haucke, V, Savvides, S, Winne, J, Russinova, E. | | Deposit date: | 2018-07-17 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Disruption of endocytosis through chemical inhibition of clathrin heavy chain function.
Nat.Chem.Biol., 15, 2019
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6R1G
 | | Crystal structure of Borrelia burgdorferi periplasmic protein BB0365 (IPLA7, p22) | | Descriptor: | Outer surface 22 kDa lipoprotein, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, ... | | Authors: | Brangulis, K, Akopjana, I, Petrovskis, I, Kazaks, A, Tars, K. | | Deposit date: | 2019-03-14 | | Release date: | 2019-09-18 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural analysis of Borrelia burgdorferi periplasmic lipoprotein BB0365 involved in Lyme disease infection.
Febs Lett., 594, 2020
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4XQD
 | | X-ray structure analysis of xylanase-WT at pH4.0 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-19 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6R6F
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | | Descriptor: | 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-03-27 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
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6R72
 | | Crystal structure of BmrA-E504A in an outward-facing conformation | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Multidrug exporter ATP-binding cassette | | Authors: | Chaptal, V, Zampieri, V, Kilburg, A, Magnard, S, Falson, P. | | Deposit date: | 2019-03-28 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.95 Å) | | Cite: | Substrate-bound and substrate-free outward-facing structures of a multidrug ABC exporter.
Sci Adv, 8, 2022
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6R6Y
 | | Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-03-28 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
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6R7A
 | | Ligand complex of RORg LBD | | Descriptor: | LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, SODIUM ION, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2019-03-28 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.
Acs Med.Chem.Lett., 10, 2019
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6R71
 | | Crystal structure of human carbonic anhydrase isozyme XII with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-03-28 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
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6R6J
 | | Crystal structure of human carbonic anhydrase isozyme II with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
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6R7J
 | | Ligand complex of RORg LBD | | Descriptor: | (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2019-03-29 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.
Acs Med.Chem.Lett., 10, 2019
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6R7K
 | | Ligand complex of RORg LBD | | Descriptor: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F, von Berg, S. | | Deposit date: | 2019-03-29 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.
Acs Med.Chem.Lett., 10, 2019
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6RJ3
 | | Crystal structure of PHGDH in complex with compound 15 | | Descriptor: | 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid, D-3-phosphoglycerate dehydrogenase, SULFATE ION | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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4XQW
 | | X-ray structure analysis of xylanase-N44E with MES at pH6.0 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-20 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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7SUL
 | | Crystal structure of the WD-repeat domain of human SEC31A | | Descriptor: | Protein transport protein Sec31A | | Authors: | Zeng, H, Dong, A, Loppnau, P, Hutchinson, A, Seitova, A, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-17 | | Release date: | 2021-12-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the WD-repeat domain of human SEC31A
To Be Published
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7STY
 | | Crystal structure of human CORO1C | | Descriptor: | Coronin-1C | | Authors: | Zeng, H, Dong, A, Hutchinson, A, Seitova, A, Loppnau, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-15 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of human CORO1C
To Be Published
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4XPV
 | | Neutron and X-ray structure analysis of xylanase: N44D at pH6 | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-18 | | Release date: | 2015-09-30 | | Last modified: | 2023-09-27 | | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4XRM
 | | homodimer of TALE type homeobox transcription factor MEIS1 complexes with specific DNA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (5'-D(P*AP*GP*CP*TP*GP*AP*CP*AP*GP*CP*TP*GP*TP*CP*AP*AP*G)-3'), DNA (5'-D(P*TP*CP*TP*TP*GP*AP*CP*AP*GP*CP*TP*GP*TP*CP*AP*GP*C)-3'), ... | | Authors: | Morgunova, E, Jorma, A, Yin, Y, Nitta, K.R, Dave, K, Enge, M, Kivioja, T, Popov, A, Taipale, J. | | Deposit date: | 2015-01-21 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | DNA-dependent formation of transcription factor pairs alters their binding specificity.
Nature, 527, 2015
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7T39
 | | Co-crystal structure of human PRMT9 in complex with MT221 inhibitor | | Descriptor: | 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Protein arginine N-methyltransferase 9 | | Authors: | Zeng, H, Dong, A, Hutchinson, A, Seitova, A, Li, Y, Gao, Y.D, Schneider, S, Siliphaivanh, P, Sloman, D, Nicholson, B, Fischer, C, Hicks, J, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-12-07 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Co-crystal structure of human PRMT9 in complex with MT221 inhibitor
To Be Published
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4XQ4
 | | X-ray structure analysis of xylanase - N44D | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-19 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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9BHR
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound | | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide, DDB1- and CUL4-associated factor 1 | | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Al-Awar, R, Krausser, C, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-21 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound
To be published
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9BCZ
 | | Chicken 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1 (PLCZ1) in complex with calcium and phosphorylated threonine | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Edwards, M.M, Dong, A, Theo-Emegano, N, Seitova, A, Loppnau, P, Leung, R, Li, H, Ilyassov, O, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-10 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Chicken 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1 (PLCZ1) in complex with calcium and phosphorylated threonine
To be published
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2R3T
 | | I50V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-30 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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1W8F
 | | PSEUDOMONAS AERUGINOSA LECTIN II (PA-IIL)COMPLEXED WITH LACTO-N-NEO- FUCOPENTAOSE V(LNPFV) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ... | | Authors: | Perret, S, Sabin, C, Dumon, C, Budova, M, Gautier, C, Galanina, O, Ilia, S, Bovin, N, Nicaise, M, Desmadril, M, Gilboa-Garber, N, Wimmerova, M, Mitchell, E.P, Imberty, A. | | Deposit date: | 2004-09-21 | | Release date: | 2005-03-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Structural Basis for the Interaction between Human Milk Oligosaccharides and the Bacterial Lectin Pa-Iil of Pseudomonas Aeruginosa.
Biochem.J., 389, 2005
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