8A7J
 
 | | PcIDS1 in complex with Mn2+, IPP, and ZOL | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, GLYCEROL, Isoprenyl diphosphate synthase, ... | | Authors: | Ecker, F, Boland, W, Groll, M. | | Deposit date: | 2022-06-21 | | Release date: | 2023-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Metal-dependent enzyme symmetry guides the biosynthetic flux of terpene precursors.
Nat.Chem., 15, 2023
|
|
7ZYQ
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, SODIUM ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.
Acs Med.Chem.Lett., 14, 2023
|
|
7ZYM
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib | | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor | | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.
Acs Med.Chem.Lett., 14, 2023
|
|
7ZYP
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.
Acs Med.Chem.Lett., 14, 2023
|
|
7RIL
 | | Crystal structure of hairpin polyamide Py-Im 1 bound to 5' CCTGACCAGG | | Descriptor: | 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid, ACETATE ION, non-template DNA, ... | | Authors: | Oh, J, Dervan, P.B, Wang, D. | | Deposit date: | 2021-07-20 | | Release date: | 2022-01-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | RNA polymerase II trapped on a molecular treadmill: Structural basis of persistent transcriptional arrest by a minor groove DNA binder.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
4QDJ
 | |
5L8A
 | | Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases. | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, GLYCINE, ... | | Authors: | Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M. | | Deposit date: | 2016-06-07 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
|
|
8A7C
 | | PcIDS1 in complex with Mg2+, IPP, and ZOL | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, GLYCEROL, Isoprenyl diphosphate synthase, ... | | Authors: | Ecker, F, Boland, W, Groll, M. | | Deposit date: | 2022-06-20 | | Release date: | 2023-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Metal-dependent enzyme symmetry guides the biosynthetic flux of terpene precursors.
Nat.Chem., 15, 2023
|
|
6D6C
 | |
7SZB
 | |
4XJM
 | |
8TDU
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha | | Descriptor: | N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | Deposit date: | 2023-07-05 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
|
|
9C3X
 | | Crystal structure of biphenyl synthase from Malus domestica complexed with triketide-CoA mimetic | | Descriptor: | (3R)-butane-1,3-diol, BIS3 biphenyl synthase, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(5-oxo-5-phenylpentanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate | | Authors: | Re, R.N, Noel, J.P, Burkart, M.D. | | Deposit date: | 2024-06-02 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Elucidating the Iterative Elongation Mechanism in a Type III Polyketide Synthase.
J.Am.Chem.Soc., 147, 2025
|
|
5BJX
 | | X-ray structure of the PglF 4,6-dehydratase from campylobacter jejuni, variant T395V, in complex with UDP | | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Riegert, A.S, Thoden, J.B, Holden, H.M. | | Deposit date: | 2017-09-12 | | Release date: | 2017-11-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Biochemical Investigation of PglF from Campylobacter jejuni Reveals a New Mechanism for a Member of the Short Chain Dehydrogenase/Reductase Superfamily.
Biochemistry, 56, 2017
|
|
7WWW
 | |
5KY7
 | | mouse POFUT1 in complex with O-glucosylated EGF(+) and GDP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, EGF(+), GDP-fucose protein O-fucosyltransferase 1, ... | | Authors: | Li, Z, Rini, J.M. | | Deposit date: | 2016-07-21 | | Release date: | 2017-05-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Recognition of EGF-like domains by the Notch-modifying O-fucosyltransferase POFUT1.
Nat. Chem. Biol., 13, 2017
|
|
4PZP
 | |
9I95
 | | Cryo-EM structure of Shigella flexneri LptDE bound by a Bicyclic peptide molecule (Compound 4) | | Descriptor: | 1-[7,10-bis(2-chloranylethanoyl)-3,7,10-triazatricyclo[3.3.3.0^{1,5}]undecan-3-yl]-2-chloranyl-ethanone, Bicycle Peptide Binder - Compound 4, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Allyjaun, S, Newman, H, Dunbar, E, Hardwick, S.W, Chirgadze, D.Y, van den Berg, B, Hubbard, J. | | Deposit date: | 2025-02-06 | | Release date: | 2025-10-15 | | Last modified: | 2025-11-05 | | Method: | ELECTRON MICROSCOPY (2.35 Å) | | Cite: | High-Throughput Identification and Characterization of LptDE-Binding Bicycle Peptides Using Phage Display and Cryo-EM.
J.Med.Chem., 68, 2025
|
|
6PMB
 | | TRK-A IN COMPLEX WITH LIGAND 1a | | Descriptor: | 2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide, High affinity nerve growth factor receptor | | Authors: | Subramanian, G, Brown, D.G. | | Deposit date: | 2019-07-01 | | Release date: | 2020-02-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Synthetic inhibitor leads of human tropomyosin receptor kinase A ( h TrkA).
Rsc Med Chem, 11, 2020
|
|
8ZC3
 | | SARS-CoV-2 Omicron BA.4 spike trimer (6P) in complex with 3 D1F6 Fabs (1 RBD up) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, ... | | Authors: | Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-15 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (4.69 Å) | | Cite: | An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
|
|
8ZBY
 | | SARS-CoV-2 Omicron BA.1 spike trimer (x2-4P) in complex with 3 D1F6 Fabs (0 RBD up) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, ... | | Authors: | Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-15 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (3.67 Å) | | Cite: | An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
|
|
6P3V
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT416 | | Descriptor: | DIMETHYL SULFOXIDE, N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine, N-acetyltransferase Eis, ... | | Authors: | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2019-05-24 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Probing the Robustness of Inhibitors of Tuberculosis Aminoglycoside Resistance Enzyme Eis by Mutagenesis.
Acs Infect Dis., 5, 2019
|
|
6X10
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with haloperidol | | Descriptor: | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-05-17 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Rsc Med Chem, 12, 2021
|
|
7AAK
 | | Human porphobilinogen deaminase R173W mutant crystallized in the ES2 intermediate state | | Descriptor: | 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid, GLYCEROL, Porphobilinogen deaminase | | Authors: | Kallio, J.P, Bustad, H.J, Martinez, A. | | Deposit date: | 2020-09-04 | | Release date: | 2021-02-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Characterization of porphobilinogen deaminase mutants reveals that arginine-173 is crucial for polypyrrole elongation mechanism.
Iscience, 24, 2021
|
|
1KXG
 | | The 2.0 Ang Resolution Structure of BLyS, B Lymphocyte Stimulator. | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, B lymphocyte stimulator, CITRIC ACID, ... | | Authors: | Oren, D.A, Li, Y, Volovik, Y, Morris, T.S, Dharia, C, Das, K, Galperina, O, Gentz, R, Arnold, E. | | Deposit date: | 2002-01-31 | | Release date: | 2002-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of BLyS receptor recognition.
Nat.Struct.Biol., 9, 2002
|
|
