6YTW
 
 | | CLK3 bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6YTY
 | | CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6GMB
 | | Structure of human hydroxyacid oxidase 1 bound with FMN and glycolate | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, GLYCOLIC ACID, ... | | Authors: | MacKinnon, S, Bezerra, G.A, Krojer, T, Smee, C, Arrowsmith, C.H, Edwards, E, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-24 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with FMN and glycolate
To Be Published
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6YTD
 | | CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6ONE
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-188-A01. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, clade A/E 93TH057 HIV-1 gp120 core, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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6ONV
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-027-D05. | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.253 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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6YEI
 | | Arabidopsis thaliana glutamate dehydrogenase isoform 1 in complex with NAD | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ... | | Authors: | Ruszkowski, M, Grzechowiak, M, Jaskolski, M. | | Deposit date: | 2020-03-24 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural Studies of Glutamate Dehydrogenase (Isoform 1) FromArabidopsis thaliana, an Important Enzyme at the Branch-Point Between Carbon and Nitrogen Metabolism.
Front Plant Sci, 11, 2020
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6O3U
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6YSK
 | | 1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum | | Descriptor: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2020-04-22 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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5XVK
 | | Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase, ... | | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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6XZ8
 | | Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide | | Descriptor: | Cytochrome P450 11B2, mitochondrial, HEME C, ... | | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | | Deposit date: | 2020-02-03 | | Release date: | 2020-06-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
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9H4X
 | | Crystal structure of Ni2+ dependent glycerol-1-phosphate dehydrogenase AraM from Bacillus subtilis | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Glycerol-1-phosphate dehydrogenase [NAD(P)+], ... | | Authors: | Mao, T, Pijning, T, Guskov, A. | | Deposit date: | 2024-10-22 | | Release date: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal structure of Ni2+ dependent glycerol-1-phosphate dehydrogenase AraM from Bacillus subtilis
To Be Published
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5L42
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 3 | | Descriptor: | (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-24 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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8QGN
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | | Descriptor: | 1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G, Lionne, C. | | Deposit date: | 2023-09-05 | | Release date: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
To be published
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6MNC
 | | CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, DI(HYDROXYETHYL)ETHER, Estradiol 17-beta-dehydrogenase 1 | | Authors: | Li, T, Stephen, P, Zhu, D.W, Lin, S.X. | | Deposit date: | 2018-10-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of human 17 beta-hydroxysteroid dehydrogenase type 1 complexed with estrone and NADP+reveal the mechanism of substrate inhibition.
Febs J., 286, 2019
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9VJX
 | | Structure of the plant diacylglycerol O-acyltransferase 1 H447A mutant | | Descriptor: | 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate, 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, COENZYME A, ... | | Authors: | Liu, X.Y, Li, J.J, Song, D.F, Liu, Z.F. | | Deposit date: | 2025-06-21 | | Release date: | 2025-11-05 | | Last modified: | 2025-11-12 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural mechanisms underlying the free fatty acid-mediated regulation of DIACYLGLYCEROL O-ACYLTRANSFERASE 1 in Arabidopsis.
Plant Cell, 37, 2025
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6MCR
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease | | Authors: | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2018-09-02 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
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9OBI
 | | Room Temperature X-Ray Structure of HIV-1 Protease in Complex with Inhibitor GRL-075-24A | | Descriptor: | (1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Bhandari, D, Kovalevsky, A, Ghosh, A.K. | | Deposit date: | 2025-04-22 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, synthesis, evaluation and X-ray structural studies of potent HIV-1 protease inhibitors containing substituted oxaspirocyclic carbamates as the P2 ligands.
Eur.J.Med.Chem., 297, 2025
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5L13
 | | Structure of ALDH2 in complex with 2P3 | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one, Aldehyde dehydrogenase, ... | | Authors: | Buchman, C.D, Hurley, T.D. | | Deposit date: | 2016-07-28 | | Release date: | 2017-03-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
J. Med. Chem., 60, 2017
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6MNE
 | | CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE AND NADP+ | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, Estradiol 17-beta-dehydrogenase 1, GLYCEROL, ... | | Authors: | Li, T, Lin, S.X. | | Deposit date: | 2018-10-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal structures of human 17 beta-hydroxysteroid dehydrogenase type 1 complexed with estrone and NADP+reveal the mechanism of substrate inhibition.
Febs J., 286, 2019
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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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7LO2
 | | S-adenosylmethionine synthetase cocrystallized with CTP | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Tan, L.L, Jackson, C.J. | | Deposit date: | 2021-02-09 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Substrate Dynamics Contribute to Enzymatic Specificity in Human and Bacterial Methionine Adenosyltransferases.
Jacs Au, 1, 2021
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6MZQ
 | | TAS-120 in reversible binding mode with FGFR1 | | Descriptor: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1 | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
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6MZW
 | | TAS-120 covalent complex with FGFR1 | | Descriptor: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
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5JNL
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC54 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-30 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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