6PLG
 
 | | Crystal structure of human PHGDH complexed with Compound 15 | | Descriptor: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2019-06-30 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
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9M3U
 | | Crystal structure of human pyruvate dehydrogenase kinase isoform 2 in complex with ATP competitive inhibitor 24 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-N-[(3R)-1-[(3S)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide, GLYCEROL, ... | | Authors: | Xu, Z.H, Chen, S, Han, L. | | Deposit date: | 2025-03-03 | | Release date: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of ATP competitive PDHK1/2 dual inhibitors.
Bioorg.Med.Chem.Lett., 122, 2025
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5NK0
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1j | | Descriptor: | 2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2017-03-31 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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6NCZ
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6RMU
 | | Crystal structure of disulphide-linked human C3d dimer in complex with Staphylococcus aureus complement subversion protein Sbi-IV | | Descriptor: | 1,2-ETHANEDIOL, Complement C3, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wahid, A.A, van den Elsen, J.M.H, Crennell, S.J. | | Deposit date: | 2019-05-07 | | Release date: | 2020-11-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Staphylococcal Complement Evasion Protein Sbi Stabilises C3d Dimers by Inducing an N-Terminal Helix Swap
Front Immunol, 13, 2022
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8Q5X
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8Q5W
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5LV4
 | | Crystal structure of mouse PRMT6 in complex with inhibitor LH1236 | | Descriptor: | (2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid, Protein arginine N-methyltransferase 6 | | Authors: | Cura, V, Marechal, N, Troffer-Charlier, N, Halby, L, Arimondo, P, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-09-12 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Hijacking DNA methyltransferase transition state analogues to produce chemical scaffolds for PRMT inhibitors.
Philos. Trans. R. Soc. Lond., B, Biol. Sci., 373, 2018
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8V7B
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5JCA
 | | NADP(H) bound NADH-dependent Ferredoxin:NADP Oxidoreductase (NfnI) from Pyrococcus furiosus | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Zadvornyy, O.A, Schut, G.J, Nguyen, D.M, Artz, J.H, Tokmina-Lukaszewska, M, Lipscomb, G, Adams, M.W, Peters, J.W. | | Deposit date: | 2016-04-14 | | Release date: | 2017-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanistic insights into energy conservation by flavin-based electron bifurcation.
Nat. Chem. Biol., 13, 2017
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5LPY
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6EFI
 | | SK678 binding region (Siglec + Unique) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, COBALT (II) ION, ... | | Authors: | Iverson, T.M. | | Deposit date: | 2018-08-16 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.715 Å) | | Cite: | Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation.
Nat Commun, 13, 2022
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5LPZ
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8Y59
 | | Crystal structure of TRIM21 PRYSPRY (D355A) in complex with (S)-hydroxyl-acepromazine. | | Descriptor: | (1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol, E3 ubiquitin-protein ligase TRIM21 | | Authors: | Lu, P, Cheng, Y, Xue, L, Ren, X, Huang, N, Han, T. | | Deposit date: | 2024-01-31 | | Release date: | 2024-10-09 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Selective degradation of multimeric proteins by TRIM21-based molecular glue and PROTAC degraders.
Cell, 187, 2024
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8Y5B
 | | Crystal structure of TRIM21 PRYSPRY (D355A) in complex with (R)-hydroxyl-acepromazine. | | Descriptor: | (1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol, E3 ubiquitin-protein ligase TRIM21 | | Authors: | Lu, P, Cheng, Y, Xue, L, Ren, X, Huang, N, Han, T. | | Deposit date: | 2024-01-31 | | Release date: | 2024-10-09 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Selective degradation of multimeric proteins by TRIM21-based molecular glue and PROTAC degraders.
Cell, 187, 2024
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8VRI
 | | E. coli peptidyl-prolyl cis-trans isomerase containing difluoro-leucines | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NONAETHYLENE GLYCOL, ... | | Authors: | Frkic, R.L, Jackson, C.J. | | Deposit date: | 2024-01-22 | | Release date: | 2024-05-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Conformational Preferences of the Non-Canonical Amino Acids (2 S ,4 S )-5-Fluoroleucine, (2 S ,4 R )-5-Fluoroleucine, and 5,5'-Difluoroleucine in a Protein.
Biochemistry, 63, 2024
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7A6Q
 | | Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6 inhibitor compound | | Descriptor: | (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium, 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile, Aldehyde dehydrogenase family 1 member A3, ... | | Authors: | Gelardi, E.L.M, Garavaglia, S. | | Deposit date: | 2020-08-26 | | Release date: | 2021-02-17 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A Selective Competitive Inhibitor of Aldehyde Dehydrogenase 1A3 Hinders Cancer Cell Growth, Invasiveness and Stemness In Vitro.
Cancers (Basel), 13, 2021
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6S3B
 | | Ligand binding domain of the P. putida receptor PcaY_PP in complex with benzoate | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Aromatic acid chemoreceptor, ... | | Authors: | Gavira, J.A, Mantilla, M.A, Fernandez, M, Krell, T. | | Deposit date: | 2019-06-24 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The structural basis for signal promiscuity in a bacterial chemoreceptor.
Febs J., 288, 2021
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9HL0
 | | Protein Kinase CK2 and small molecule ligands | | Descriptor: | 5,7-bis(fluoranyl)-1~{H}-indole, Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Krimm, I, Gelin, M, Guichou, J.F. | | Deposit date: | 2024-12-04 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Binding-Site Switch for Protein Kinase CK2 Inhibitors.
Chemmedchem, 20, 2025
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9HKS
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9HL7
 | | Protein Kinase CK2 and small molecule ligands | | Descriptor: | 2-(6-chloranyl-1~{H}-indol-3-yl)ethanoic acid, Casein kinase II subunit alpha, DIMETHYL SULFOXIDE, ... | | Authors: | Krimm, I, Gelin, I, Guichou, J.F. | | Deposit date: | 2024-12-04 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Binding-Site Switch for Protein Kinase CK2 Inhibitors.
Chemmedchem, 20, 2025
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5JKG
 | | The crystal structure of FGFR4 kinase domain in complex with LY2874455 | | Descriptor: | 2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol, Fibroblast growth factor receptor 4 | | Authors: | Wu, D, Chen, L, Chen, Y. | | Deposit date: | 2016-04-26 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Crystal Structure of the FGFR4/LY2874455 Complex Reveals Insights into the Pan-FGFR Selectivity of LY2874455
Plos One, 11, 2016
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6P1P
 | | Pre-catalytic ternary complex of human DNA Polymerase Mu with 1-nt gapped substrate containing template 8OG and bound incoming dCMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Kaminski, A.M, Pedersen, L.C, Bebenek, K, Chiruvella, K.K, Ramsden, D.A, Kunkel, T.A. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Unexpected behavior of DNA polymerase Mu opposite template 8-oxo-7,8-dihydro-2'-guanosine.
Nucleic Acids Res., 47, 2019
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6P1V
 | | Pre-catalytic ternary complex of human DNA Polymerase Mu with 1-nt gapped substrate containing undamaged template dG and bound incoming dCMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Kaminski, A.M, Pedersen, L.C, Bebenek, K, Chiruvella, K.K, Ramsden, D.A, Kunkel, T.A. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unexpected behavior of DNA polymerase Mu opposite template 8-oxo-7,8-dihydro-2'-guanosine.
Nucleic Acids Res., 47, 2019
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5M13
 | | Synthetic nanobody in complex with MBP | | Descriptor: | 1,2-ETHANEDIOL, Maltose-binding periplasmic protein, synthetic Nanobody L2_C06 (a-MBP#2) | | Authors: | Zimmermann, I, Egloff, P, Seeger, M.A. | | Deposit date: | 2016-10-07 | | Release date: | 2017-11-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.372 Å) | | Cite: | Synthetic single domain antibodies for the conformational trapping of membrane proteins.
Elife, 7, 2018
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