9IGL
 
 | | Crystal structure of P. syringae phosphinothricin acetyltransferase PSPTO_3321 in complex with L-phosphinothricin | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Davies, A.M, Trentham, D, Sutton, B.J, Brown, P.R. | | Deposit date: | 2025-02-19 | | Release date: | 2025-03-12 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and activity of a phosphinothricin N-acetyltransferase (PSPTO_3321) from Pseudomonas syringae pv. tomato DC3000.
Biochem.Biophys.Res.Commun., 755, 2025
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2PPE
 | | Reduced H145A mutant of AfNiR exposed to NO | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, COPPER (I) ION, ... | | Authors: | Tocheva, E.I, Murphy, M.E.P. | | Deposit date: | 2007-04-28 | | Release date: | 2008-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Stable copper-nitrosyl formation by nitrite reductase in either oxidation state
Biochemistry, 46, 2007
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4K9T
 | | Complex of CYP3A4 with a desoxyritonavir analog | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
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8XT7
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3VMK
 | | 3-isopropylmalate dehydrogenase from Shewanella benthica DB21 MT-2 | | Descriptor: | 3-ISOPROPYLMALIC ACID, 3-isopropylmalate dehydrogenase, CHLORIDE ION, ... | | Authors: | Nagae, T, Watanabe, N. | | Deposit date: | 2011-12-13 | | Release date: | 2012-02-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structural analysis of 3-isopropylmalate dehydrogenase from the obligate piezophile Shewanella benthica DB21MT-2 and the nonpiezophile Shewanella oneidensis MR-1
Acta Crystallogr.,Sect.F, 68, 2012
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2PPD
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2F1K
 | | Crystal structure of Synechocystis arogenate dehydrogenase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, prephenate dehydrogenase | | Authors: | Legrand, P, Dumas, R, Seux, M, Rippert, P, Ravelli, R, Ferrer, J.-L, Matringe, M. | | Deposit date: | 2005-11-14 | | Release date: | 2006-05-09 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Biochemical Characterization and Crystal Structure of Synechocystis Arogenate Dehydrogenase Provide Insights into Catalytic Reaction
Structure, 14, 2006
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2F2K
 | | Aldose reductase tertiary complex with NADPH and DEG | | Descriptor: | Aldose reductase, GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Singh, R, White, M.A, Ramana, K.V, Petrash, J.M, Watowich, S.J, Bhatnagar, A, Srivastava, S.K. | | Deposit date: | 2005-11-17 | | Release date: | 2006-05-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure of a glutathione conjugate bound to the active site of aldose reductase.
Proteins, 64, 2006
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9HUL
 | | Crystal structure of human GSK3b in complex with ARN25423 | | Descriptor: | Glycogen synthase kinase-3 beta, ~{N}-[3-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]propyl]-2-oxidanylidene-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide | | Authors: | Dalle Vedove, A, Di Martino, R.M.C, Storici, P, Girotto, S, Cavalli, A, Bottegoni, G. | | Deposit date: | 2024-12-23 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Rational optimization of D3R/GSK-3 beta dual target-directed ligands as potential treatment for bipolar disorder: Design, synthesis, X-ray crystallography, molecular dynamics simulations, in vitro ADME, and in vivo pharmacokinetic studies.
Eur.J.Med.Chem., 297, 2025
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9HUK
 | | Crystal structure of human GSK3b in complex with ARN24161 | | Descriptor: | Glycogen synthase kinase-3 beta, ~{N}-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butyl]-2-oxidanylidene-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide | | Authors: | Dalle Vedove, A, Di Martino, R.M.C, Storici, P, Girotto, S, Cavalli, A, Bottegoni, G. | | Deposit date: | 2024-12-23 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Rational optimization of D3R/GSK-3 beta dual target-directed ligands as potential treatment for bipolar disorder: Design, synthesis, X-ray crystallography, molecular dynamics simulations, in vitro ADME, and in vivo pharmacokinetic studies.
Eur.J.Med.Chem., 297, 2025
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9HV3
 | | Crystal structure of human GSK3b in complex with ARN25657 | | Descriptor: | 2-oxidanylidene-~{N}-[3-(4-phenylpiperazin-1-yl)propyl]-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Dalle Vedove, A, Di Martino, R.M.C, Storici, P, Girotto, S, Cavalli, A, Bottegoni, G. | | Deposit date: | 2024-12-24 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Rational optimization of D3R/GSK-3 beta dual target-directed ligands as potential treatment for bipolar disorder: Design, synthesis, X-ray crystallography, molecular dynamics simulations, in vitro ADME, and in vivo pharmacokinetic studies.
Eur.J.Med.Chem., 297, 2025
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6VH0
 | | 1.95 A resolution structure of MERS 3CL protease in complex with inhibitor 6g | | Descriptor: | N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6JE3
 | | Crystal structure of Nme2Cas9 in complex with sgRNA and target DNA (AGGCCC PAM) with 5 nt overhang | | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, non-target DNA strand, ... | | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | | Deposit date: | 2019-02-03 | | Release date: | 2019-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.931 Å) | | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States.
Mol.Cell, 76, 2019
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8XC3
 | | Crystal structure of ZmHSL1A-MBQ complex | | Descriptor: | 1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione, 2-OXOGLUTARIC ACID, 2-oxoglutarate (2OG) and Fe(II)-dependent oxygenase superfamily protein, ... | | Authors: | Yang, G.-F, Lin, H.-Y, Dong, J. | | Deposit date: | 2023-12-07 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | An artificially evolved gene for herbicide-resistant rice breeding.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8X8J
 | | The structure of AbBioc in complex with inhibitor sinefungin | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, GLYCEROL, Malonyl-[acyl-carrier protein] O-methyltransferase, ... | | Authors: | Zhang, W.Z, Gan, J, Feng, Y.J. | | Deposit date: | 2023-11-27 | | Release date: | 2024-11-13 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | A bacterial methyltransferase that initiates biotin synthesis, an attractive anti-ESKAPE druggable pathway.
Sci Adv, 10, 2024
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3B7L
 | | Human farnesyl diphosphate synthase complexed with MG and minodronate | | Descriptor: | (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), Farnesyl pyrophosphate synthetase, MAGNESIUM ION | | Authors: | Pilka, E.S, Dunford, J.E, Guo, K, Pike, A.C.W, Kavanagh, K.L, von Delft, F, Ebetino, F.H, Arrowsmith, C.H, Edwards, A.M, Russell, R.G.G, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-10-31 | | Release date: | 2007-11-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Human farnesyl diphosphate synthase complexed with MG and minodronate.
TO BE PUBLISHED
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3V9H
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9HFX
 | | Crystal structure of SARS CoV-2 3CLpro (Mpro) with ALG-097558 | | Descriptor: | (1~{S},2~{S},3~{S},6~{R},7~{R})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase nsp5 | | Authors: | Tauchert, M.J, Maskos, K, McGowan, D.C, Stoycheva, A.D. | | Deposit date: | 2024-11-18 | | Release date: | 2025-07-16 | | Last modified: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery and Preclinical Profile of ALG-097558, a Pan-Coronavirus 3CLpro Inhibitor.
J.Med.Chem., 68, 2025
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6VEL
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6UZI
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6JDX
 | | Crystal structure of AcrIIC2 dimer in complex with partial Nme1Cas9 preprocessed with protease alpha-Chymotrypsin | | Descriptor: | 1,2-ETHANEDIOL, AcrIIC2, CRISPR-associated endonuclease Cas9 | | Authors: | Cheng, Z, Huang, X, Sun, W, Wang, Y. | | Deposit date: | 2019-02-02 | | Release date: | 2019-05-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Inhibition of CRISPR-Cas9 ribonucleoprotein complex assembly by anti-CRISPR AcrIIC2.
Nat Commun, 10, 2019
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8XKU
 | | Cryo-EM structure of the Ycf2-FtsHi motor complex from Arabidopsis in ATP-bound state | | Descriptor: | 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent zinc metalloprotease FTSH 12, ... | | Authors: | Liang, K, Zhan, X, Xu, Q, Wu, J, Yan, Z. | | Deposit date: | 2023-12-24 | | Release date: | 2024-09-11 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural insights into the chloroplast protein import in land plants.
Cell, 187, 2024
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6CD5
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26 | | Descriptor: | 1,2-ETHANEDIOL, 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ... | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-08 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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6CNG
 | | The X-ray crystal structure of the Streptococcus pneumoniae Fatty Acid Kinase (Fak) B3 protein loaded with linoleic acid to 1.47 Angstrom resolution | | Descriptor: | ACETATE ION, Fatty Acid Kinase (Fak) B3 protein, GLYCEROL, ... | | Authors: | Cuypers, M.G, Subramanian, C, White, S.W, Rock, C.O. | | Deposit date: | 2018-03-08 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | The X-ray crystal structure of the Streptococcus pneumoniae Fatty Acid Kinase (Fak) B3 protein loaded with linoleic acid to 1.47 Angstrom resolution
To Be Published
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8Q0Q
 | | Outward-facing, slack proteoliposome complex I at 3.6 A. Initially purified in DDM | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Grba, D.N, Hirst, J. | | Deposit date: | 2023-07-28 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Molecular mechanism of the ischemia-induced regulatory switch in mammalian complex I.
Science, 384, 2024
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