9BXY
 
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH DL-III-117 | | Descriptor: | (3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Niu, L, Pazgier, M. | | Deposit date: | 2024-05-23 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 15, 2024
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5HBM
 | | Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 Reverse Transcriptase | | Descriptor: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid, 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MANGANESE (II) ION, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.043 Å) | | Cite: | Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 Reverse Transcriptase
To Be Published
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5DUC
 | | Crystal structure of M. tuberculosis EchA6 bound to ligand GSK951A | | Descriptor: | (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, Probable enoyl-CoA hydratase echA6 | | Authors: | Cox, J.A.G, Besra, G.S, Futterer, K. | | Deposit date: | 2015-09-18 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.704 Å) | | Cite: | THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Nat Microbiol, 1, 2016
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6CI9
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7C5N
 | | Crystal Structure of C150A+H177A mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli at 2.0 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5I
 | | Crystal Structure of C150A mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with PO4 at 2.49 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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6DB7
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7X3Z
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 1 complexed with estrone and NAD | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, 17-beta-hydroxysteroid dehydrogenase type 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, T, Lin, S.X, Yin, H. | | Deposit date: | 2022-03-01 | | Release date: | 2023-01-25 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | New insights into the substrate inhibition of human 17 beta-hydroxysteroid dehydrogenase type 1.
J.Steroid Biochem.Mol.Biol., 228, 2023
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6KVL
 | | Crystal structure of UDP-RebB-SrUGT76G1 | | Descriptor: | (8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid, UDP-glycosyltransferase 76G1, URIDINE-5'-DIPHOSPHATE | | Authors: | Li, J.X, Liu, Z.F, Wang, Y, Zhang, P. | | Deposit date: | 2019-09-04 | | Release date: | 2019-11-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Structural Insights into the Catalytic Mechanism of a Plant Diterpene Glycosyltransferase SrUGT76G1.
Plant Commun., 1, 2020
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3MJD
 | | 1.9 Angstrom Crystal Structure of Orotate Phosphoribosyltransferase (pyrE) Francisella tularensis. | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Orotate phosphoribosyltransferase | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-04-12 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.9 Angstrom Crystal Structure of Orotate Phosphoribosyltransferase (pyrE) Francisella tularensis.
TO BE PUBLISHED
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6DTP
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4NV4
 | | 1.8 Angstrom Crystal Structure of Signal Peptidase I from Bacillus anthracis. | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Signal peptidase I, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Shatsman, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-12-04 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1.8 Angstrom Crystal Structure of Signal Peptidase I from Bacillus anthracis.
TO BE PUBLISHED
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5Z5R
 | | Nukacin ISK-1 in inactive state | | Descriptor: | Lantibiotic nukacin | | Authors: | Kohda, D, Fujinami, D. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-07-10 | | Method: | SOLUTION NMR | | Cite: | The lantibiotic nukacin ISK-1 exists in an equilibrium between active and inactive lipid-II binding states.
Commun Biol, 1, 2018
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6EB1
 | | HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid | | Descriptor: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid, Integrase | | Authors: | Lindenberger, J.J, Kobe, M, Kvaratskhelia, M. | | Deposit date: | 2018-08-03 | | Release date: | 2019-03-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
ACS Med Chem Lett, 10, 2019
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6FAD
 | | SR protein kinase 1 (SRPK1) in complex with the RGG-box of HSV1 ICP27 | | Descriptor: | PHOSPHATE ION, SRSF protein kinase 1, mRNA export factor | | Authors: | Tunnicliffe, R.B, Levy, C, Mould, A.P, Mckenzie, E.A, Sandri-Goldin, R.M, Golovanov, A.P. | | Deposit date: | 2017-12-15 | | Release date: | 2019-09-25 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Molecular Mechanism of SR Protein Kinase 1 Inhibition by the Herpes Virus Protein ICP27.
Mbio, 10, 2019
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2VNT
 | | Urokinase-Type Plasminogen Activator Inhibitor Complex with a 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE | | Descriptor: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Fish, P.V, Barber, C.G, Brown, D.G, Butt, R, Henry, B.T, Horne, V, Huggins, J.P, McCleverty, D, Phillips, C, Webster, R, Dickinson, R.P, Collis, M.G, King, E, O'Gara, M, McIntosh, F. | | Deposit date: | 2008-02-07 | | Release date: | 2008-02-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines
J.Med.Chem., 50, 2007
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6EBW
 | | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.455 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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3VNT
 | | Crystal Structure of the Kinase domain of Human VEGFR2 with a [1,3]thiazolo[5,4-b]pyridine derivative | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Vascular endothelial growth factor receptor 2 | | Authors: | Oki, H. | | Deposit date: | 2012-01-17 | | Release date: | 2012-04-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds
J.Med.Chem., 55, 2012
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3K31
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3NTC
 | | Crystal structure of KD-247 Fab, an anti-V3 antibody that inhibits HIV-1 Entry | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Fab heavy chain, ... | | Authors: | Sarafianos, S.G, Kirby, K.A. | | Deposit date: | 2010-07-03 | | Release date: | 2010-08-25 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural basis of clade-specific HIV-1 neutralization by humanized anti-V3 monoclonal antibody KD-247.
Faseb J., 29, 2015
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3TBJ
 | | The 1.7A crystal structure of Actibind a T2 ribonucleases as antitumorigenic agents | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Almog, O, Gonzalez, A. | | Deposit date: | 2011-08-07 | | Release date: | 2012-08-22 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The 1.8 A crystal structure of ACTIBIND suggests a mode of action for T2 ribonucleases as antitumorigenic agents.
J.Med.Chem., 55, 2012
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7C5H
 | | Crystal Structure of Glyceraldehyde-3-phosphate dehydrogenase1 from Escherichia coli at 2.09 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5R
 | | Crystal Structure of C150S mutant Glyceraldehyde-3-phosphate dehydrogenase1 from Escherichia coli complexed with BPG at 2.31 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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6RQX
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7HVP
 | | X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR | | Descriptor: | HIV-1 PROTEASE, INHIBITOR ACE-SER-LEU-ASN-PHE-PSI(CH(OH)-CH2N)-PRO-ILE VME (JG-365) | | Authors: | Swain, A.L, Miller, M.M, Green, J, Rich, D.H, Schneider, J, Kent, S.B.H, Wlodawer, A. | | Deposit date: | 1990-09-13 | | Release date: | 1993-07-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor.
Proc.Natl.Acad.Sci.USA, 87, 1990
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