4R37
 
 | | Crystal structure analysis of LpxA, a UDP-N-acetylglucosamine acyltransferase from Bacteroides fragilis 9343 with UDP-GlcNAc | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ACETATE ION, ... | | Authors: | Fisher, A.J, Chen, X, Ngo, A. | | Deposit date: | 2014-08-14 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of Bacteroides fragilis uridine 5'-diphosphate-N-acetylglucosamine (UDP-GlcNAc) acyltransferase (BfLpxA).
Acta Crystallogr.,Sect.D, 71, 2015
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4R3E
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4QQ3
 | | Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant, in complex with XMP | | Descriptor: | CHLORIDE ION, Inosine-5'-monophosphate dehydrogenase, XANTHOSINE-5'-MONOPHOSPHATE | | Authors: | Osipiuk, J, Maltseva, N, Makowska-Grzyska, M, Gu, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-06-26 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Inosine 5'-monophosphate dehydrogenase from vibrio cholerae, deletion mutant, in complex with xmp
To be Published
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5K1K
 | | Crystal structure of oxidized Shewanella Yellow Enzyme 4 (SYE4) in complex with p-hydroxybenzaldehyde | | Descriptor: | FLAVIN MONONUCLEOTIDE, NAD(P)H:flavin oxidoreductase Sye4, Octadecane, ... | | Authors: | Elegheert, J, Brige, A, Savvides, S.-N. | | Deposit date: | 2016-05-18 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.301 Å) | | Cite: | Structural dissection of Shewanella oneidensis old yellow enzyme 4 bound to a Meisenheimer complex and (nitro)phenolic ligands.
FEBS Lett., 591, 2017
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5K2M
 | | Bifunctional LysX/ArgX from Thermococcus kodakarensis with LysW-gamma-AAA | | Descriptor: | 2-AMINOHEXANEDIOIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Yoshida, A, Tomita, T, Nishiyama, M. | | Deposit date: | 2016-05-19 | | Release date: | 2016-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Lysine Biosynthesis of Thermococcus kodakarensis with the Capacity to Function as an Ornithine Biosynthetic System.
J. Biol. Chem., 291, 2016
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4QS5
 | | CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 (TARGET EFI-505250) WITH BOUND MANGANESE AND 3-methoxy-4-hydroxy-5-nitrobenzoic acid, THE D314N MUTANT | | Descriptor: | 4-hydroxy-3-methoxy-5-nitrobenzoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Patskovsky, Y, Vladimirova, A, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Raushel, M, Almo, S.C. | | Deposit date: | 2014-07-02 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of 5-CARBOXYVANILLATE Decarboxylase from Novosphingobium Aromaticivorans
To be Published
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4QSW
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 5-methyl uridine | | Descriptor: | 1,2-ETHANEDIOL, 5-methyluridine, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QT7
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4QTE
 | | Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE | | Descriptor: | 1,2-ETHANEDIOL, 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, ... | | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
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4R8I
 | | High Resolution Structure of a Mirror-Image RNA Oligonucleotide Aptamer in Complex with the Chemokine CCL2 | | Descriptor: | C-C motif chemokine 2, Mirror-Image RNA Oligonucleotide Aptamer NOXE36, POTASSIUM ION, ... | | Authors: | Oberthuer, D, Achenbach, J, Gabdulkhakov, A, Falke, S, Buchner, K, Maasch, C, Rehders, D, Klussmann, S, Betzel, C. | | Deposit date: | 2014-09-02 | | Release date: | 2015-04-29 | | Last modified: | 2015-05-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of a mirror-image L-RNA aptamer (Spiegelmer) in complex with the natural L-protein target CCL2.
Nat Commun, 6, 2015
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2IV1
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7OF9
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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2C3I
 | | CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRIDAZIN I | | Descriptor: | 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, PIMTIDE, PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1 | | Authors: | Philippakopoulos, P, Knapp, S, Debreczeni, J, Bullock, A, von Delft, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Guo, K, Weigelt, J. | | Deposit date: | 2005-10-07 | | Release date: | 2005-11-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Analysis Identifies Imidazo[1,2- B]Pyridazines as Pim Kinase Inhibitors with in Vitro Antileukemic Activity.
Cancer Res., 67, 2007
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4QPN
 | | Crystal Structure of Human Methyltransferase-Like Protein 21B | | Descriptor: | Protein-lysine methyltransferase METTL21B, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Tempel, W, Hong, B.S, Seitova, A, He, H, Li, Y, Graslund, S, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-24 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal Structure of Human Methyltransferase-Like Protein 21B
TO BE PUBLISHED
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5KBM
 | | Candida Albicans Superoxide Dismutase 5 (SOD5), D113N Mutant | | Descriptor: | COPPER (I) ION, Cell surface Cu-only superoxide dismutase 5, SULFATE ION | | Authors: | Galaleldeen, A, Peterson, R.L, Villarreal, J, Taylor, A.B, Hart, P.J. | | Deposit date: | 2016-06-03 | | Release date: | 2016-08-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.416 Å) | | Cite: | The Phylogeny and Active Site Design of Eukaryotic Copper-only Superoxide Dismutases.
J.Biol.Chem., 291, 2016
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5JPD
 | | Metal ABC transporter from Listeria monocytogenes with cadmium | | Descriptor: | CADMIUM ION, CHLORIDE ION, Manganese-binding lipoprotein MntA | | Authors: | Osipiuk, J, Zhou, M, Grimshaw, S, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-05-03 | | Release date: | 2016-05-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Metal ABC transporter from Listeria monocytogenes with cadmium
to be published
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4QRO
 | | CRYSTAL STRUCTURE of DIHYDROXYBENZOIC ACID DECARBBOXYLASE BPRO_2061 (TARGET EFI-500288) FROM POLAROMONAS SP. JS666 WITH BOUND MANGANESE AND AN INHIBITOR, 2-NITRORESORCINOL | | Descriptor: | 2-nitrobenzene-1,3-diol, ACETATE ION, BICARBONATE ION, ... | | Authors: | Patskovsky, Y, Vladimirova, A, Toro, R, Bhosle, R, Gerlt, J.A, Raushel, M, Almo, S.C. | | Deposit date: | 2014-07-01 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Dihydroxybenzoate Decarboxylase from Frompolaromonas Sp WITH BOUND MANGANESE AND 2-NITRORESORCINOL
To be Published
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7OCJ
 | | Crystal structure of E.coli LexA in complex with nanobody NbSOS2(Nb14509) | | Descriptor: | 1,2-ETHANEDIOL, LexA repressor, NbSOS2 (14509) | | Authors: | Maso, L, Vascon, F, Chinellato, M, Pardon, E, Steyaert, J, Angelini, A, Tondi, D, Cendron, L. | | Deposit date: | 2021-04-27 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Nanobodies targeting LexA autocleavage disclose a novel suppression strategy of SOS-response pathway.
Structure, 30, 2022
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4QTB
 | | Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
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7OFD
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 6-fluoranyl-2-methyl-quinolin-4-ol, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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4R0V
 | | [FeFe]-hydrogenase Oxygen Inactivation is Initiated by the Modification and Degradation of the H cluster 2Fe Subcluster | | Descriptor: | ARSENIC, CHLORIDE ION, Fe-hydrogenase, ... | | Authors: | Swanson, S.D, Ratzloff, M.W, Mulder, D.W, Artz, J.H, Ghose, S, Hoffman, A, White, S, Zadvornyy, O.A, Broderick, J.B, Bothner, B, King, P.W, Peters, J.W. | | Deposit date: | 2014-08-01 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | [FeFe]-Hydrogenase Oxygen Inactivation Is Initiated at the H Cluster 2Fe Subcluster.
J.Am.Chem.Soc., 137, 2015
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5KG8
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7OFA
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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4R2F
 | | Crystal structure of sugar transporter ACHL_0255 from Arthrobacter chlorophenolicus A6, target EFI-510633, with bound laminaribiose | | Descriptor: | Extracellular solute-binding protein family 1, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-08-11 | | Release date: | 2014-08-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of sugar transporter ACHL_0255 from Arthrobacter chlorophenolicus, target EFI-510633
To be Published
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7OFF
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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