1NDW
 
 | | Crystal Structure of Adenosine Deaminase Complexed with FR221647 | | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2002-12-09 | | Release date: | 2003-12-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization
J.Am.Chem.Soc., 126, 2004
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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: | 2024-10-09 | | 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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3F9U
 | | Crystal structure of C-terminal domain of putative exported cytochrome C biogenesis-related protein from Bacteroides fragilis | | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, Putative exported cytochrome C biogenesis-related protein | | Authors: | Chang, C, Tesar, C, Cobb, G, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-11-14 | | Release date: | 2008-12-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of C-terminal domain of putative exported cytochrome C biogenesis-related protein from Bacteroides fragilis
To be Published
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6FO5
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-06 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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1IND
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4Y85
 | | Crystal structure of COT kinase domain in complex with 5-(5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine | | Descriptor: | 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine, Mitogen-activated protein kinase kinase kinase 8 | | Authors: | Gutmann, S, Hinniger, A. | | Deposit date: | 2015-02-16 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold.
J.Biol.Chem., 290, 2015
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5ICE
 | | Crystal structure of (S)-norcoclaurine 6-O-methyltransferase with S-adenosyl-L-homocysteine and norlaudanosoline | | Descriptor: | (1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, (S)-norcoclaurine 6-O-methyltransferase, 1,2-ETHANEDIOL, ... | | Authors: | Robin, A.Y, Graindorge, M, Giustini, C, Dumas, R, Matringe, M. | | Deposit date: | 2016-02-23 | | Release date: | 2016-06-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of norcoclaurine-6-O-methyltransferase, a key rate-limiting step in the synthesis of benzylisoquinoline alkaloids.
Plant J., 87, 2016
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3HCF
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5ITD
 | | Crystal structure of PI3K alpha with PI3K delta inhibitor | | Descriptor: | 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2016-03-16 | | Release date: | 2016-09-07 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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4CZU
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3FH0
 | | Crystal structure of putative universal stress protein KPN_01444 - ATPase | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, putative universal stress protein KPN_01444 | | Authors: | Chang, C, Li, H, Bearden, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-12-08 | | Release date: | 2008-12-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of putative universal stress protein KPN_01444 - ATPase
To be Published
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3FHM
 | | Crystal structure of the CBS-domain containing protein ATU1752 from Agrobacterium tumefaciens | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ADENOSINE MONOPHOSPHATE, SULFATE ION, ... | | Authors: | Singer, A.U, Xu, X, Zhang, R, Cui, H, Kudritsdka, M, Edwards, A.M, Joachimiak, A, Yakunin, A.F, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-12-09 | | Release date: | 2009-01-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the CBS-domain containing protein ATU1752 from Agrobacterium tumefaciens
To be Published
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4N3S
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4D73
 | | X-ray structure of a peroxiredoxin | | Descriptor: | 1-CYS PEROXIREDOXIN | | Authors: | Staudacher, V, Djuika, C.F, Koduka, J, Schlossarek, S, Kopp, J, Buechler, M, Lanzer, M, Deponte, M. | | Deposit date: | 2014-11-19 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Plasmodium Falciparum Antioxidant Protein Reveals a Novel Mechanism for Balancing Turnover and Inactivation of Peroxiredoxins
Free Radic.Biol.Med., 85, 2015
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6MVK
 | | HCV NS5B 1b N316 bound to Compound 18 | | Descriptor: | (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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4NB1
 | | Crystal Structure of FosB from Staphylococcus aureus at 1.80 Angstrom Resolution with L-Cysteine-Cys9 Disulfide | | Descriptor: | CYSTEINE, Metallothiol transferase FosB, SULFATE ION | | Authors: | Cook, P.D, Thompson, M.K, Goodman, M.C, Jagessar, K, Harp, J, Keithly, M.E, Armstrong, R.N. | | Deposit date: | 2013-10-22 | | Release date: | 2014-02-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and Function of the Genomically Encoded Fosfomycin Resistance Enzyme, FosB, from Staphylococcus aureus.
Biochemistry, 53, 2014
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5T3N
 | | Sp-2Cl-cAMPS bound to PKAR CBD2 | | Descriptor: | (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one, IODIDE ION, cAMP-dependent protein kinase regulatory subunit | | Authors: | Littler, D.R, Gilson, P. | | Deposit date: | 2016-08-26 | | Release date: | 2016-10-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Disrupting the Allosteric Interaction between the Plasmodium falciparum cAMP-dependent Kinase and Its Regulatory Subunit.
J. Biol. Chem., 291, 2016
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4Y9B
 | | Crystal structure of V30M mutated transthyretin in complex with alpha-mangostin | | Descriptor: | 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Yokoyama, T, Mizuguchi, M. | | Deposit date: | 2015-02-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of gamma-Mangostin as an Amyloidogenesis Inhibitor
Sci Rep, 5, 2015
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4GB7
 | | Putative 6-aminohexanoate-dimer hydrolase from Bacillus anthracis | | Descriptor: | 1,2-ETHANEDIOL, 6-aminohexanoate-dimer hydrolase, NITRATE ION | | Authors: | Osipiuk, J, Zhou, M, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-07-26 | | Release date: | 2012-08-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Putative 6-aminohexanoate-dimer hydrolase from Bacillus anthracis.
To be Published
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3H36
 | | Structure of an uncharacterized domain in polyribonucleotide nucleotidyltransferase from Streptococcus mutans UA159 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Polyribonucleotide nucleotidyltransferase | | Authors: | Cuff, M.E, Hatzos, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-04-15 | | Release date: | 2009-05-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of an uncharacterized domain in polyribonucleotide nucleotidyltransferase from Streptococcus mutans UA159
TO BE PUBLISHED
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4MUU
 | | Structure of ThiT with pyrithiamine bound | | Descriptor: | 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM, 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | | Authors: | Swier, L.J.Y.M, Guskov, A, Slotboom, D.J. | | Deposit date: | 2013-09-23 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural studies on the thiamin binding protein ThiT
To be Published
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6CGZ
 | | Structure of the Quorum Quenching lactonase from Alicyclobacillus acidoterrestris bound to C6-AHL | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, COBALT (II) ION, ... | | Authors: | Bergonzi, C, Schwab, M, Naik, T, Daude, D, Chabriere, E, Elias, M. | | Deposit date: | 2018-02-21 | | Release date: | 2018-08-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Biochemical Characterization of AaL, a Quorum Quenching Lactonase with Unusual Kinetic Properties.
Sci Rep, 8, 2018
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6CIG
 | | CRYSTAL STRUCTURE ANALYSIS OF SELENOMETHIONINE SUBSTITUTED ISOFLAVONE O-METHYLTRANSFERASE | | Descriptor: | GLYCEROL, Isoflavone-7-O-methyltransferase 8, N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC ACID, ... | | Authors: | Zubieta, C, Dixon, R.A, Shabalin, I.G, Kowiel, M, Porebski, P.J, Noel, J.P. | | Deposit date: | 2018-02-23 | | Release date: | 2018-03-07 | | Last modified: | 2022-03-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structures of two natural product methyltransferases reveal the basis for substrate specificity in plant O-methyltransferases.
Nat. Struct. Biol., 8, 2001
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6CO9
 | | Crystal structure of Rhodococcus jostii RHA1 IpdAB COCHEA-COA complex | | Descriptor: | Probable CoA-transferase alpha subunit, Probable CoA-transferase beta subunit, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name), ... | | Authors: | Crowe, A.M, Workman, S.D, Watanabe, N, Worrall, L.J, Strynadka, N.C.J, Eltis, L.D. | | Deposit date: | 2018-03-12 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | IpdAB, a virulence factor inMycobacterium tuberculosis, is a cholesterol ring-cleaving hydrolase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4LDJ
 | | Crystal Structure of a GDP-bound G12C Oncogenic Mutant of Human GTPase KRas | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D. | | Deposit date: | 2013-06-24 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
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