8RPO
 
 | | BFL1 in complex with a reversible covalent ligand | | Descriptor: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | | Authors: | Hargreaves, D. | | Deposit date: | 2024-01-16 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
Acs Med.Chem.Lett., 15, 2024
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8S3R
 | | HUMAN PI3KDELTA IN COMPLEX WITH PYRIDAZINONE INHIBITOR 7 | | Descriptor: | 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Pala, D, Bruno, P, Capelli, A.M, Biagetti, M. | | Deposit date: | 2024-02-20 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery and Optimization of Pyridazinones as PI3K delta Selective Inhibitors for Administration by Inhalation.
J.Med.Chem., 67, 2024
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6OBT
 | | Structural insights into dehydratase substrate selection for the borrelidin and fluvirucin polyketide synthases | | Descriptor: | Borrelidin polyketide synthase, type I | | Authors: | McAndrew, R.P, Barajas, J.F, Pereira, J.H, Keasling, J.D, Adams, P.D. | | Deposit date: | 2019-03-21 | | Release date: | 2019-06-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into dehydratase substrate selection for the borrelidin and fluvirucin polyketide synthases.
J Ind Microbiol Biotechnol., 46, 2019
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5DT1
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6WXX
 | | crystal structure of cA4-activated Card1 | | Descriptor: | Card1, MANGANESE (II) ION, cA4 | | Authors: | Rostol, J, Xie, W, Patel, D.J, Marraffini, L. | | Deposit date: | 2020-05-12 | | Release date: | 2020-12-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Card1 nuclease provides defence during type III CRISPR immunity.
Nature, 590, 2021
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4UYI
 | | Crystal structure of the BTB domain of human SLX4 (BTBD12) | | Descriptor: | STRUCTURE-SPECIFIC ENDONUCLEASE SUBUNIT SLX4 | | Authors: | Pinkas, D.M, Sanvitale, C.E, Strain-Damerell, C, Fairhead, M, Wang, D, Tallant, C, Cooper, C.D.O, Sorrell, F.J, Kopec, J, Chaikuad, A, Fitzpatrick, F, Pike, A.C.W, Hozjan, V, Ying, Z, Roos, A.K, Savitsky, P, Bradley, A, Nowak, R, Filippakopoulos, P, Krojer, T, Burgess-Brown, N.A, Marsden, B.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2014-09-01 | | Release date: | 2014-10-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal Structure of the Btb Domain of Human Slx4 (Btbd12)
To be Published
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6WYY
 | | Crystal structure of Pseudomonas 7A Glutaminase-Asparaginase in complex with L-Glu at pH 6.5 | | Descriptor: | 1,2-ETHANEDIOL, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | | Deposit date: | 2020-05-13 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria.
Sci Rep, 10, 2020
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6ZXC
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8GFT
 | | Hsp90 provides platform for CRaf dephosphorylation by PP5 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Heat shock protein HSP 90-beta, ... | | Authors: | Jaime-Garza, M, Nowotny, C.A, Coutandin, D, Wang, F, Tabios, M, Agard, D.A. | | Deposit date: | 2023-03-08 | | Release date: | 2023-05-03 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Hsp90 provides a platform for kinase dephosphorylation by PP5.
Nat Commun, 14, 2023
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6WPV
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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8GSV
 | | Crystal structure of human BAK in complex with the Pxt1 BH3 domain | | Descriptor: | Bcl-2 homologous antagonist/killer, Peroxisomal testis-specific protein 1 | | Authors: | Lim, D, Ku, B. | | Deposit date: | 2022-09-07 | | Release date: | 2023-05-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for proapoptotic activation of Bak by the noncanonical BH3-only protein Pxt1.
Plos Biol., 21, 2023
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6UEW
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8BXT
 | | Structure of StayGold | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, StayGold | | Authors: | Ivorra-Molla, E, Akhuli, D, Crow, A. | | Deposit date: | 2022-12-09 | | Release date: | 2023-07-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A monomeric StayGold fluorescent protein.
Nat.Biotechnol., 2023
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4V3L
 | | RNF38-UB-UbcH5B-Ub complex | | Descriptor: | 1,2-ETHANEDIOL, E3 UBIQUITIN-PROTEIN LIGASE RNF38, POLYUBIQUITIN-C, ... | | Authors: | Buetow, L, Gabrielsen, M, Anthony, N.G, Dou, H, Patel, A, Aitkenhead, H, Sibbet, G.J, Smith, B.O, Huang, D.T. | | Deposit date: | 2014-10-20 | | Release date: | 2015-04-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Activation of a Primed Ring E3-E2-Ubiquitin Complex by Non-Covalent Ubiquitin.
Mol.Cell, 58, 2015
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6EPN
 | | Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2 | | Descriptor: | 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6ODB
 | | Crystal structure of HDAC8 in complex with compound 3 | | Descriptor: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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6X2E
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7A1T
 | | A collapsed hexameric state of a de novo coiled-coil assembly: CC-Type2-(GgLaId)4-W19BrPhe. | | Descriptor: | ACETATE ION, CADMIUM ION, CC-Type2-(GgLaId)4-W19BrPhe, ... | | Authors: | Rhys, G.G, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2020-08-14 | | Release date: | 2021-05-19 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states.
Chem Sci, 12, 2021
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6ZLP
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Aminopiazthiole | | Descriptor: | 2,1,3-benzothiadiazol-4-amine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | | Deposit date: | 2020-06-30 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.
Acs Infect Dis., 7, 2021
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4WHQ
 | | Alkylperoxo reaction intermediate trapped in Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 6.5 | | Descriptor: | (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one, 4-fluorobenzene-1,2-diol, BETA-MERCAPTOETHANOL, ... | | Authors: | Knoot, C.J, Purpero, V.M, Lipscomb, J.D. | | Deposit date: | 2014-09-23 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structures of alkylperoxo and anhydride intermediates in an intradiol ring-cleaving dioxygenase.
Proc.Natl.Acad.Sci.USA, 112, 2015
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7RKL
 | | Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with II399 (P1 space group) | | Descriptor: | 3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide, NNMT protein, SULFATE ION | | Authors: | Yadav, R, Noinaj, N, Iyamu, I.D, Huang, R. | | Deposit date: | 2021-07-22 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Exploring Unconventional SAM Analogues To Build Cell-Potent Bisubstrate Inhibitors for Nicotinamide N-Methyltransferase.
Angew.Chem.Int.Ed.Engl., 61, 2022
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6WZ4
 | | Complex of mutant (K173M) of Pseudomonas 7A Glutaminase-Asparaginase with L-Asp at pH 6. Covalent acyl-enzyme intermediate | | Descriptor: | ASPARTIC ACID, Glutaminase-asparaginase | | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | | Deposit date: | 2020-05-13 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria.
Sci Rep, 10, 2020
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7ROA
 | | Crystal structure of EntV136 from Enterococcus faecalis | | Descriptor: | EntV | | Authors: | Stogios, P.J, Evdokimova, E, Kim, Y, Garsin, D, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2021-07-30 | | Release date: | 2022-10-12 | | Last modified: | 2023-01-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural and functional analysis of EntV reveals a 12 amino acid fragment protective against fungal infections.
Nat Commun, 13, 2022
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5E58
 | | Crystal Structure Of Cytochrome P450 2B35 from Desert Woodrat Neotoma Lepida in complex with 4-(4-chlorophenyl)imidazole | | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 family 2 subfamily B, ... | | Authors: | Shah, M.B, Stout, C.D, Halpert, J.R. | | Deposit date: | 2015-10-08 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Mol.Pharmacol., 89, 2016
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