8JOJ
 
 | | Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate | | Descriptor: | 3-ketosteroid dehydrogenase, 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Hu, Y.L, Li, X, Cheng, X.Y, Song, S.K, Su, Z.D. | | Deposit date: | 2023-06-07 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.819 Å) | | Cite: | Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate
To Be Published
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6GQM
 | | Crystal structure of human c-KIT kinase domain in complex with a small molecule inhibitor, AZD3229 | | Descriptor: | CHLORIDE ION, Mast/stem cell growth factor receptor Kit, ~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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7A8P
 | | Structure of human mitochondrial RNA polymerase in complex with IMT inhibitor. | | Descriptor: | (3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid, DNA-directed RNA polymerase, mitochondrial | | Authors: | Hillen, H.S, Bonekamp, N, Peter, B, Felser, A, Bergbrede, T, Choidas, A, Horn, M, Unger, A, di Lucrezia, R, Atanassov, I, Li, X, Koch, U, Menninger, S, Boros, J, Habenberger, P, Giavalisco, P, Cramer, P, Denzel, M, Nussbaumer, P, Klebl, B, Falkenberg, M, Gustafsson, C.M, Larsson, N.G. | | Deposit date: | 2020-08-30 | | Release date: | 2020-12-30 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Small-molecule inhibitors of human mitochondrial DNA transcription.
Nature, 588, 2020
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6AYE
 | | Human apo-TRPML3 channel at pH 7.4 | | Descriptor: | Mucolipin-3 | | Authors: | Zhou, X, Li, M, Su, D, Jia, Q, Li, H, Li, X, Yang, J. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-08 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.06 Å) | | Cite: | Cryo-EM structures of the human endolysosomal TRPML3 channel in three distinct states.
Nat. Struct. Mol. Biol., 24, 2017
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7XY9
 | | Cryo-EM structure of secondary alcohol dehydrogenases TbSADH after carrier-free immobilization based on weak intermolecular interactions | | Descriptor: | MAGNESIUM ION, NADP-dependent isopropanol dehydrogenase, ZINC ION | | Authors: | Chen, Q, Li, X, Yang, F, Qu, G, Sun, Z.T, Wang, Y.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-07 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.12 Å) | | Cite: | Active and stable alcohol dehydrogenase-assembled hydrogels via synergistic bridging of triazoles and metal ions.
Nat Commun, 14, 2023
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7XL5
 | | Crystal structure of the H42T/A85G/I86A mutant of a nadp-dependent alcohol dehydrogenase | | Descriptor: | NADP-dependent isopropanol dehydrogenase | | Authors: | Jiang, Y.Y, Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | | Deposit date: | 2022-04-21 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Engineering the hydrogen transfer pathway of an alcohol dehydrogenase to increase activity by rational enzyme design
Mol Catal, 530, 2022
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7P5R
 | | Racemic protein crystal structure of lacticin Q from Lactococcus lactis | | Descriptor: | D-Lacticin Q, FORMIC ACID, Lacticin Q | | Authors: | Lander, A.J, Li, X, Baumann, P, Rizkallah, P, Luk, L.Y.P, Jin, Y. | | Deposit date: | 2021-07-14 | | Release date: | 2022-07-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography.
Commun Chem, 6, 2023
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5JWA
 | | the structure of malaria PfNDH2 | | Descriptor: | ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, ... | | Authors: | Yu, Y, Yang, Y.Q, Li, X.L, Yu, J, Ge, J.P, Li, J, Rao, Y, Yang, M.J. | | Deposit date: | 2016-05-11 | | Release date: | 2017-03-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.162 Å) | | Cite: | Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria
J. Med. Chem., 60, 2017
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1VM2
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4XS3
 | | Crystal structure of a metabolic reductase with (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one | | Descriptor: | (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, B, Wu, F, Jiang, H, Kogiso, M, Yao, Y, Zhou, C, Li, X, Song, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2016-07-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.291 Å) | | Cite: | Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
J.Med.Chem., 58, 2015
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2FCG
 | | Solution structure of the C-terminal fragment of human LL-37 | | Descriptor: | Antibacterial protein FALL-39, core peptide | | Authors: | Wang, G, Li, X. | | Deposit date: | 2005-12-12 | | Release date: | 2006-05-23 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution Structures of Human LL-37 Fragments and NMR-Based Identification of a Minimal Membrane-Targeting Antimicrobial and Anticancer Region.
J.Am.Chem.Soc., 128, 2006
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2F3A
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2FBU
 | | Solution structure of the N-terminal fragment of human LL-37 | | Descriptor: | Antibacterial protein FALL-39, core peptide | | Authors: | Wang, G, Li, X. | | Deposit date: | 2005-12-10 | | Release date: | 2006-05-23 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution Structures of Human LL-37 Fragments and NMR-Based Identification of a Minimal Membrane-Targeting Antimicrobial and Anticancer Region
J.Am.Chem.Soc., 128, 2006
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2FBS
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7MRW
 | | Native RhopH complex of the malaria parasite Plasmodium falciparum | | Descriptor: | Cytoadherence linked asexual protein 3.1, High molecular weight rhoptry protein 2, High molecular weight rhoptry protein 3 | | Authors: | Ho, C.M, Jih, J, Lai, M, Li, X.R, Goldberg, D.E, Beck, J.R, Zhou, Z.H. | | Deposit date: | 2021-05-10 | | Release date: | 2021-09-15 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Native structure of the RhopH complex, a key determinant of malaria parasite nutrient acquisition.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6LTP
 | | Crystal structure of Cas12i2 binary complex | | Descriptor: | Cas12i2, crRNA (56-mer RNA) | | Authors: | Huang, X, Sun, W, Cheng, Z, Chen, M, Li, X, Wang, J, Sheng, G, Gong, W, Wang, Y. | | Deposit date: | 2020-01-23 | | Release date: | 2020-10-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structural basis for two metal-ion catalysis of DNA cleavage by Cas12i2.
Nat Commun, 11, 2020
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5JWB
 | | Structure of NDH2 from plasmodium falciparum in complex with NADH | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Yu, Y, Li, X.L. | | Deposit date: | 2016-05-12 | | Release date: | 2017-03-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria
J. Med. Chem., 60, 2017
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7YPG
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5KZN
 | | Metabotropic Glutamate Receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Metabotropic glutamate receptor 2 | | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | | Deposit date: | 2016-07-25 | | Release date: | 2016-12-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
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8PNV
 | | Cryo-EM structure of styrene oxide isomerase | | Descriptor: | Nanobody, PROTOPORPHYRIN IX CONTAINING FE, Styrene oxide isomerase | | Authors: | Khanppnavar, B, Korkhov, B, Li, X. | | Deposit date: | 2023-07-02 | | Release date: | 2024-04-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.048 Å) | | Cite: | Structural basis of the Meinwald rearrangement catalysed by styrene oxide isomerase.
Nat.Chem., 16, 2024
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8PNU
 | | Cryo-EM structure of styrene oxide isomerase bound to benzylamine inhibitor | | Descriptor: | BENZYLAMINE, Nanobody, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Khanppnavar, B, Korkhov, V, Li, X. | | Deposit date: | 2023-07-02 | | Release date: | 2024-04-03 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.12 Å) | | Cite: | Structural basis of the Meinwald rearrangement catalysed by styrene oxide isomerase.
Nat.Chem., 16, 2024
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5KZQ
 | | Metabotropic Glutamate Receptor in complex with antagonist (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid | | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2 | | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | | Deposit date: | 2016-07-25 | | Release date: | 2016-12-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
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8JZE
 | | PSI-AcpPCI supercomplex from Symbiodinium | | Descriptor: | (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Li, Z.H, Li, X.Y, Wang, W.D. | | Deposit date: | 2023-07-05 | | Release date: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Structures and organizations of PSI-AcpPCI supercomplexes from red tidal and coral symbiotic photosynthetic dinoflagellates.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6LTU
 | | Crystal structure of Cas12i2 ternary complex with double Mg2+ bound in catalytic pocket | | Descriptor: | 1,2-ETHANEDIOL, Cas12i2, DNA (35-MER), ... | | Authors: | Huang, X, Sun, W, Cheng, Z, Chen, M, Li, X, Wang, J, Sheng, G, Gong, W, Wang, Y. | | Deposit date: | 2020-01-23 | | Release date: | 2020-10-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Structural basis for two metal-ion catalysis of DNA cleavage by Cas12i2.
Nat Commun, 11, 2020
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6LTR
 | | Crystal structure of Cas12i2 ternary complex with single Mg2+ bound in catalytic pocket | | Descriptor: | 1,2-ETHANEDIOL, Cas12i2, DNA (35-MER), ... | | Authors: | Huang, X, Sun, W, Cheng, Z, Chen, M, Li, X, Wang, J, Sheng, G, Gong, W, Wang, Y. | | Deposit date: | 2020-01-23 | | Release date: | 2020-10-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structural basis for two metal-ion catalysis of DNA cleavage by Cas12i2.
Nat Commun, 11, 2020
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