6VG0
 
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-07 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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8XUK
 | | Structure of beta-1,2-glucanase from Photobacterium gaetbulicola (PgSGL3, ligand-free) | | Descriptor: | CHLORIDE ION, H744_1c0222 | | Authors: | Nakajima, M, Motouchi, S, Nakai, H. | | Deposit date: | 2024-01-13 | | Release date: | 2025-01-22 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | New glycoside hydrolase families of beta-1,2-glucanases.
Protein Sci., 34, 2025
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8XUJ
 | | Structure of beta-1,2-glucanase from Endozoicomonas elysicola (EeSGL1, ligand-free) | | Descriptor: | Membrane protein | | Authors: | Nakajima, M, Motouchi, S, Nakai, H. | | Deposit date: | 2024-01-13 | | Release date: | 2025-01-22 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | New glycoside hydrolase families of beta-1,2-glucanases.
Protein Sci., 34, 2025
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3VU2
 | | Structure of the Starch Branching Enzyme I (BEI) complexed with maltopentaose from Oryza sativa L | | Descriptor: | 1,4-alpha-glucan-branching enzyme, chloroplastic/amyloplastic, GLYCEROL, ... | | Authors: | Chaen, K, Kakuta, Y, Kimura, M. | | Deposit date: | 2012-06-14 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal structure of the rice branching enzyme I (BEI) in complex with maltopentaose.
Biochem.Biophys.Res.Commun., 424, 2012
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7VPC
 | | Neryl diphosphate synthase from Solanum lycopersicum | | Descriptor: | 1,2-ETHANEDIOL, D-MALATE, Neryl-diphosphate synthase 1 | | Authors: | Imaizumi, R, Misawa, S, Takeshita, K, Sakai, N, Yamamoto, M, Kataoka, K, Nakayama, T, Takahashi, S, Yamashita, S. | | Deposit date: | 2021-10-15 | | Release date: | 2022-05-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-based engineering of a short-chain cis-prenyltransferase to biosynthesize nonnatural all-cis-polyisoprenoids: molecular mechanisms for primer substrate recognition and ultimate product chain-length determination.
Febs J., 289, 2022
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6CI8
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6UZV
 | | The structure of a red shifted photosystem I complex | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Toporik, H, Williams, D, Chiu, P.L, Mazor, Y. | | Deposit date: | 2019-11-15 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | The structure of a red-shifted photosystem I reveals a red site in the core antenna.
Nat Commun, 11, 2020
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6JDV
 | | Crystal structure of Nme1Cas9 in complex with sgRNA and target DNA (ATATGATT PAM) in catalytic state | | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, MAGNESIUM ION, ... | | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | | Deposit date: | 2019-02-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States.
Mol.Cell, 76, 2019
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2EWG
 | | T. brucei Farnesyl Diphosphate Synthase Complexed with Minodronate | | Descriptor: | (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), MAGNESIUM ION, S-1,2-PROPANEDIOL, ... | | Authors: | Cao, R, Mao, J, Gao, Y, Robinson, H, Odeh, S, Goddard, A, Oldfield, E. | | Deposit date: | 2005-11-03 | | Release date: | 2006-10-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Solid-state NMR, crystallographic, and computational investigation of bisphosphonates and farnesyl diphosphate synthase-bisphosphonate complexes.
J.Am.Chem.Soc., 128, 2006
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6IM6
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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8XBA
 | | The substrate binding protein of an ABC transporter in complex with beta-1,4-xylobiose | | Descriptor: | GLYCEROL, XylA, beta-D-xylopyranose-(1-4)-alpha-D-xylopyranose | | Authors: | Zhao, F, Sun, H.N, Chen, X.L, Zhang, Y.Z. | | Deposit date: | 2023-12-06 | | Release date: | 2024-12-11 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Complete xylan utilization pathway and regulation mechanisms involved in marine algae degradation by cosmopolitan marine and human gut microbiota.
Isme J, 19, 2025
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6CJ1
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 | | Descriptor: | 1,2-ETHANEDIOL, 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, ... | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 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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6J3G
 | | Crystal structure of an apo form of the glutathione S-transferase, CsGST83044, of Ceriporiopsis subvermispora | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glutathione S-transferase, ... | | Authors: | Osman, W.H.W, Mikami, B, Saka, N, Kondo, K, Nagata, T, Katahira, M. | | Deposit date: | 2019-01-04 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of key residues for activities of atypical glutathione S-transferase of Ceriporiopsis subvermispora, a selective degrader of lignin in woody biomass, by crystallography and functional mutagenesis.
Int.J.Biol.Macromol., 132, 2019
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6CI0
 | | Catalytic core subunits (I and II) of cytochrome C oxidase from Rhodobacter sphaeroides with E101A (II) mutation | | Descriptor: | (2S,3R)-heptane-1,2,3-triol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CADMIUM ION, ... | | Authors: | Liu, J, Hiser, C, Ferguson-Miller, S. | | Deposit date: | 2018-02-23 | | Release date: | 2018-04-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The K-path entrance in cytochrome c oxidase is defined by mutation of E101 and controlled by an adjacent ligand binding domain.
Biochim. Biophys. Acta, 1859, 2018
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8YA7
 | | endo-1,3-fucanase Fun168A,complex with fucotetraose | | Descriptor: | alpha-L-fucopyranose-(1-3)-2,4-di-O-sulfo-alpha-L-fucopyranose-(1-3)-2-O-sulfo-alpha-L-fucopyranose-(1-3)-2-O-sulfo-alpha-L-fucopyranose, endo-1,3-fucanase | | Authors: | Chen, G.N, Chang, Y.G. | | Deposit date: | 2024-02-07 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Strucutre of endo-1,3-fucanase Fun168A complex with fucotetrose at 1.99 Angstroms resolution.
To Be Published
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6V62
 | | SETD3 double mutant (N255F/W273A) in Complex with an Actin Peptide with His73 Replaced with Lysine | | Descriptor: | 1,2-ETHANEDIOL, Actin, cytoplasmic 1, ... | | Authors: | Dai, S, Horton, J.R, Cheng, X. | | Deposit date: | 2019-12-04 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | An engineered variant of SETD3 methyltransferase alters target specificity from histidine to lysine methylation.
J.Biol.Chem., 295, 2020
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4UP3
 | | Crystal structure of the mutant C140S,C286Q thioredoxin reductase from Entamoeba histolytica | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Podust, L.M, Vieira, D.F. | | Deposit date: | 2014-06-11 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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6J5E
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6J1R
 | | Crystal structure of Candida Antarctica Lipase B mutant - RR | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Lipase B, ... | | Authors: | Cen, Y.X, Zhou, J.H, Wu, Q. | | Deposit date: | 2018-12-29 | | Release date: | 2020-01-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Stereodivergent Protein Engineering of a Lipase To Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters.
J.Am.Chem.Soc., 141, 2019
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6JFU
 | | Crystal structure of Nme2Cas9 in complex with sgRNA and target DNA (AGGCCC PAM) | | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, non-target strand, ... | | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | | Deposit date: | 2019-02-12 | | Release date: | 2019-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States.
Mol.Cell, 76, 2019
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6IQ5
 | | Crystal Structure of CYP1B1 and Inhibitor Having Azide Group | | Descriptor: | 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one, Cytochrome P450 1B1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kubo, M, Yamamoto, K, Itoh, T. | | Deposit date: | 2018-11-06 | | Release date: | 2019-01-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Design and synthesis of selective CYP1B1 inhibitor via dearomatization of alpha-naphthoflavone.
Bioorg. Med. Chem., 27, 2019
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4U9I
 | | High Resolution Structure Of The Ni-R State Of [Nife]Hydrogenase From Desulufovibrio Vulgaris Miyazaki F | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FE3-S4 CLUSTER, ... | | Authors: | Ogata, H, Nishikawa, K, Lubitz, W. | | Deposit date: | 2014-08-06 | | Release date: | 2015-01-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase.
Nature, 520, 2015
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4U0O
 | | Crystal structure of Thermosynechococcus elongatus Lipoyl Synthase 2 complexed with MTA and DTT | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 5'-DEOXY-5'-METHYLTHIOADENOSINE, IRON/SULFUR CLUSTER, ... | | Authors: | Harmer, J.E, Hiscox, M.J, Dinis, P.C, Sandy, J, Roach, P.L. | | Deposit date: | 2014-07-13 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of lipoyl synthase reveal a compact active site for controlling sequential sulfur insertion reactions.
Biochem.J., 464, 2014
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4U9H
 | | Ultra High Resolution Structure Of The Ni-R State Of [Nife]Hydrogenase From Desulufovibrio Vulgaris Miyazaki F | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FE3-S4 CLUSTER, ... | | Authors: | Ogata, H, Nishikawa, K, Lubitz, W. | | Deposit date: | 2014-08-06 | | Release date: | 2015-01-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase.
Nature, 520, 2015
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6J8R
 | | Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS01 | | Descriptor: | Beta-lactamase class B VIM-2, FORMIC ACID, GLYCEROL, ... | | Authors: | Li, G.-B, Liu, S. | | Deposit date: | 2019-01-21 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.575 Å) | | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
J.Med.Chem., 62, 2019
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