6AC7
 
 | | Structure of a (3+1) hybrid G-quadruplex in the PARP1 promoter | | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*TP*CP*CP*GP*AP*GP*GP*CP*GP*GP*GP*GP*CP*TP*TP*GP*GP*G)-3' | | Authors: | Sengar, A, Vandana, J.J, Chambers, V.S, Di Antonio, M, Winnerdy, F.R, Balasubramanian, S, Phan, A.T. | | Deposit date: | 2018-07-25 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of a (3+1) hybrid G-quadruplex in the PARP1 promoter.
Nucleic Acids Res., 47, 2019
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4V62
 | | Crystal Structure of cyanobacterial Photosystem II | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Guskov, A, Gabdulkhakov, A, Kern, J, Broser, M, Zouni, A, Saenger, W. | | Deposit date: | 2008-01-17 | | Release date: | 2014-07-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Cyanobacterial photosystem II at 2.9-A resolution and the role of quinones, lipids, channels and chloride
Nat.Struct.Mol.Biol., 16, 2009
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9NC2
 | | Structure of HPK1 with compound C3 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase kinase kinase kinase 1, ... | | Authors: | Kiefer, J.R, Walters, B.T, Wang, W, Wu, P, Duo, Y. | | Deposit date: | 2025-02-14 | | Release date: | 2025-06-25 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions.
J.Chem.Inf.Model., 65, 2025
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6VYI
 | | Cryo-EM structure of human diacylglycerol O-acyltransferase 1 | | Descriptor: | Diacylglycerol O-acyltransferase 1, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Sui, X, Wang, K, Gluchowski, N, Liao, M, Walther, C.T, Farese, V.R. | | Deposit date: | 2020-02-26 | | Release date: | 2020-05-13 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure and catalytic mechanism of a human triacylglycerol-synthesis enzyme.
Nature, 581, 2020
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6WBD
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9MPY
 | | Structure of Saro_1862, a UPF0261 domain protein from Novosphingobium aromaticivorans with bound acetovanillone | | Descriptor: | 1-(4-hydroxy-3-methoxyphenyl)ethanone, CITRIC ACID, SODIUM ION, ... | | Authors: | Bingman, C.A, Hall, B.W, Fox, B.G, Donohue, T.J. | | Deposit date: | 2025-01-01 | | Release date: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | MarK, a Novosphingobium aromaticivorans kinase required for catabolism of multiple aromatic monomers.
J.Biol.Chem., 301, 2025
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9QEU
 | | Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 1 | | Descriptor: | E3 ubiquitin-protein ligase CHIP, SULFATE ION, ~{N}-[(1~{R},2~{R})-2-[[(1~{S})-1-(2-methoxyphenyl)-3-(methylamino)-3-oxidanylidene-propyl]carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide | | Authors: | Breed, J. | | Deposit date: | 2025-03-11 | | Release date: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (1.353 Å) | | Cite: | Discovery of Small-Molecule Ligands for the E3 Ligase STUB1/CHIP from a DNA-Encoded Library Screen.
Acs Med.Chem.Lett., 16, 2025
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9N7R
 | | Crystal structure of HPK1 bound to N-(3,5-difluoro-4-{[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-N'-[3-(morpholin-4-yl)propyl]urea (compound C6) | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Walters, B.T, Kiefer, J.R, Hsu, P.L, Wang, W, Wu, P. | | Deposit date: | 2025-02-06 | | Release date: | 2025-06-25 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions.
J.Chem.Inf.Model., 65, 2025
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8ERI
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9M8P
 | | GPR3 dimer with antagonist AF64394 | | Descriptor: | (4Z)-oct-4-en-1-ol, (Z)-N-(2-hydroxyethyl)octadec-9-enamide, 1-DODECANOL, ... | | Authors: | Geng, C, Jun, X. | | Deposit date: | 2025-03-12 | | Release date: | 2025-09-24 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | Mechanism and function of GPR3 regulated by a negative allosteric modulator.
Nat Commun, 16, 2025
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8CNG
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8RSA
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9U7Q
 | | Chitinase ChiA mutant - C61A/C79A | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, chitinase | | Authors: | Qipeng, C, Jinghan, Z. | | Deposit date: | 2025-03-25 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Chitinase ChiA mutant - C61A/C79A
To Be Published
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9MJL
 | | SOS1 IN COMPLEX WITH AN INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, 6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one, Son of sevenless homolog 1 | | Authors: | Bell, J.A. | | Deposit date: | 2024-12-16 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Exploiting Solvent Exposed Salt-Bridge Interactions for the Discovery of Potent Inhibitors of SOS1 Using Free-Energy Perturbation Simulations.
Acs Med.Chem.Lett., 16, 2025
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5CLF
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8A0R
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6TMN
 | | Structures of two thermolysin-inhibitor complexes that differ by a single hydrogen bond | | Descriptor: | CALCIUM ION, N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine, THERMOLYSIN, ... | | Authors: | Tronrud, D.E, Holden, H.M, Matthews, B.W. | | Deposit date: | 1987-06-29 | | Release date: | 1989-01-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of two thermolysin-inhibitor complexes that differ by a single hydrogen bond.
Science, 235, 1987
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8Z62
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9OMT
 | | X-ray structure of paraoxon (POX)-inhibited human acetylcholinesterase (hAChE) in complex with bis-oxime reactivator LG-1922 | | Descriptor: | (2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | | Authors: | Kovalevsky, A, Radic, Z, Gerlits, O. | | Deposit date: | 2025-05-14 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.704 Å) | | Cite: | Kinetic and structural evidence for specific DMSO interference with reversible binding of uncharged bis-oximes to hAChE and their reactivation kinetics of OP-hAChE.
Chem.Biol.Interact., 419, 2025
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9QLF
 | | Human myoferlin (1-1997) in complex with an MSP2N2 lipid nanodisc (25 mol% DOPS, 5 mol% PI(4,5)P2 and 5 mol% Cholesterol) | | Descriptor: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, CALCIUM ION, Myoferlin | | Authors: | Cretu, C, Moser, T. | | Deposit date: | 2025-03-20 | | Release date: | 2025-06-04 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Structural insights into lipid membrane binding by human ferlins.
Embo J., 44, 2025
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4RAM
 | | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed with Hydrolyzed Penicillin G | | Descriptor: | Beta-lactamase NDM-1, CHLORIDE ION, OPEN FORM - PENICILLIN G, ... | | Authors: | Kim, Y, Tesar, C, Jedrzejczak, R, Babnigg, G, Sacchettini, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2014-09-10 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.495 Å) | | Cite: | Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed with Hydrolyzed Penicillin G
To be Published
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5JJB
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9OW9
 | | Human WRN helicase in complex with allosteric ligand Compound 1 | | Descriptor: | 2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION | | Authors: | Palte, R.L, Koglin, M, Maskos, K, Tauchert, M.J. | | Deposit date: | 2025-06-02 | | Release date: | 2025-09-10 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | High-throughput evaluation of novel WRN inhibitors.
Slas Discov, 35, 2025
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9SOQ
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9OWC
 | | Human WRN helicase in complex with allosteric ligand Compound 7 | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, DIMETHYL SULFOXIDE, ... | | Authors: | Palte, R.L, Koglin, M, Maskos, K, Tauchert, M.J. | | Deposit date: | 2025-06-02 | | Release date: | 2025-09-10 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | High-throughput evaluation of novel WRN inhibitors.
Slas Discov, 35, 2025
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