3H2L
 
 | | Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor | | Descriptor: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, NS5B polymerase | | Authors: | Han, Q, Showalter, R.E, Zhou, Q, Kissinger, C.R. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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5VRN
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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5VRM
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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4TY1
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4U93
 | | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | | Descriptor: | (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one, Heat shock protein HSP 90-alpha | | Authors: | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | | Deposit date: | 2014-08-05 | | Release date: | 2014-11-19 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
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5DG2
 | | Sugar binding protein - human galectin-2 (dimer) | | Descriptor: | Galectin-2, beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Su, J.Y, Si, Y.L. | | Deposit date: | 2015-08-27 | | Release date: | 2016-09-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.612 Å) | | Cite: | Human galectin-2 interacts with carbohydrates and peptides non-classically: new insight from X-ray crystallography and hemagglutination.
Acta Biochim. Biophys. Sin. (Shanghai), 48, 2016
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5KKZ
 | | Rhodobacter sphaeroides bc1 with famoxadone | | Descriptor: | (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE, ASCORBIC ACID, Cytochrome b, ... | | Authors: | Xia, D, Esser, L, Zhou, F, Tang, W.K, Yu, C.A. | | Deposit date: | 2016-06-23 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Hydrogen Bonding to the Substrate Is Not Required for Rieske Iron-Sulfur Protein Docking to the Quinol Oxidation Site of Complex III.
J.Biol.Chem., 291, 2016
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2Y2Y
 | | Oxidised form of E. coli CsgC | | Descriptor: | ACETATE ION, CURLI PRODUCTION PROTEIN CSGC | | Authors: | Taylor, J.D, Salgado, P.S, Constable, S.C, Cota, E, Mathews, S.J. | | Deposit date: | 2010-12-16 | | Release date: | 2011-09-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Atomic Resolution Insights Into Curli Fiber Biogenesis.
Structure, 19, 2011
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6KI0
 | | Crystal Structure of Human ASC-CARD | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Apoptosis-associated speck-like protein containing a CARD, SULFATE ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Xu, Z.H, Jin, T.C. | | Deposit date: | 2019-07-16 | | Release date: | 2020-07-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Homotypic CARD-CARD interaction is critical for the activation of NLRP1 inflammasome.
Cell Death Dis, 12, 2021
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8XZ7
 | | FGFR1 kinase domain with a covalent inhibitor 10h | | Descriptor: | 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Chen, X.J, Chen, Y.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors.
Eur.J.Med.Chem., 275, 2024
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8Y22
 | | FGFR1 kinase domain with a covalent inhibitor 9g | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide | | Authors: | Chen, X.J, Chen, Y.H. | | Deposit date: | 2024-01-25 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.792 Å) | | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors.
Eur.J.Med.Chem., 275, 2024
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6KXG
 | | Crystal structure of caspase-11-CARD | | Descriptor: | caspase-11-CARD | | Authors: | Liu, M.Z.Y, Jin, T.C. | | Deposit date: | 2019-09-11 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Crystal structure of caspase-11 CARD provides insights into caspase-11 activation.
Cell Discov, 6, 2020
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3FKY
 | | Crystal structure of the glutamine synthetase Gln1deltaN18 from the yeast Saccharomyces cerevisiae | | Descriptor: | CITRATE ANION, Glutamine synthetase | | Authors: | He, Y.X, Gui, L, Liu, Y.Z, Du, Y, Zhou, Y.Y, Li, P, Zhou, C.Z. | | Deposit date: | 2008-12-18 | | Release date: | 2009-10-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal structure of Saccharomyces cerevisiae glutamine synthetase Gln1 suggests a nanotube-like supramolecular assembly
Proteins, 76, 2009
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5T2P
 | | Hepatitis B virus core protein Y132A mutant in complex with sulfamoylbenzamide (SBA_R01) | | Descriptor: | 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide, CHLORIDE ION, Core protein, ... | | Authors: | Zhou, Z, Xu, Z.H. | | Deposit date: | 2016-08-24 | | Release date: | 2017-02-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.693 Å) | | Cite: | Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms.
Sci Rep, 7, 2017
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2FZM
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2GDO
 | | 4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors | | Descriptor: | 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Le, V, Dove, J, Fang, E, Bussiere, D.E. | | Deposit date: | 2006-03-16 | | Release date: | 2007-03-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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5TBP
 | | Crystal Structure of RXR-alpha ligand binding domain complexed with synthetic modulator K8003 | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Aleshin, A.E, Liddington, R.C, Su, Y, Zhang, X. | | Deposit date: | 2016-09-12 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Modulation of nongenomic activation of PI3K signalling by tetramerization of N-terminally-cleaved RXR alpha.
Nat Commun, 8, 2017
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5NMI
 | | Cytochrome bc1 bound to the inhibitor MJM170 | | Descriptor: | (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, ARG-ASN-TRP-VAL-PRO-THR-ALA-GLN-LEU-TRP-GLY-ALA-VAL-GLY-ALA-VAL-GLY-LEU-VAL-SER-ALA-THR, ... | | Authors: | Capper, N.J, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2017-04-05 | | Release date: | 2017-06-14 | | Last modified: | 2018-12-19 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | New paradigms for understanding and step changes in treating active and chronic, persistent apicomplexan infections.
Sci Rep, 6, 2016
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7KDT
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6KJW
 | | Galectin-13 variant C136S | | Descriptor: | Galactoside-binding soluble lectin 13 | | Authors: | Su, J. | | Deposit date: | 2019-07-23 | | Release date: | 2019-10-16 | | Last modified: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution.
Glycobiology, 30, 2020
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6KJX
 | | Galectin-13 variant C138S | | Descriptor: | Galactoside-binding soluble lectin 13 | | Authors: | Su, J. | | Deposit date: | 2019-07-23 | | Release date: | 2019-10-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution.
Glycobiology, 30, 2020
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7LUB
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6L40
 | | Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid | | Authors: | Luo, Y.F, Bao, R, Ju, Y, He, L.H. | | Deposit date: | 2019-10-15 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.209 Å) | | Cite: | Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockersin Vitroandin Vivo.
J.Med.Chem., 63, 2020
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6KZI
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine derivatives | | Descriptor: | 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Wan, X, Li, W, Xie, Y, Huang, N. | | Deposit date: | 2019-09-24 | | Release date: | 2020-03-04 | | Last modified: | 2021-03-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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7BZ2
 | | Cryo-EM structure of the formoterol-bound beta2 adrenergic receptor-Gs protein complex. | | Descriptor: | Beta2 adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Zhang, Y.N, Yang, F, Ling, S.L, Lv, P, Zhou, Y.X, Fang, W, Sun, W, Shi, P, Tian, C.L. | | Deposit date: | 2020-04-26 | | Release date: | 2020-08-05 | | Method: | ELECTRON MICROSCOPY (3.82 Å) | | Cite: | Single-particle cryo-EM structural studies of the beta2AR-Gs complex bound with a full agonist formoterol.
Cell Discov, 6, 2020
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