5DBF
 
 | | Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NADPH | | Descriptor: | Iridoid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hu, Y.M, Liu, W.D, Zheng, Y.Y, Xu, Z.X, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2015-08-21 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of Iridoid Synthase from Cantharanthus roseus with Bound NAD(+) , NADPH, or NAD(+) /10-Oxogeranial: Reaction Mechanisms
Angew.Chem.Int.Ed.Engl., 54, 2015
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7V6G
 | | Structure of Candida albicans Fructose-1,6-bisphosphate aldolase mutation C157S with CN39 | | Descriptor: | 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION, ... | | Authors: | Cao, H, Huang, Y, Chen, H, Wan, C, Ren, Y, Wan, J. | | Deposit date: | 2021-08-20 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.343 Å) | | Cite: | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.
J.Med.Chem., 65, 2022
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5TJE
 | | Murine class I major histocompatibility complex H-2Db in complex with LCMV-derived gp33 and T cell receptor P14 | | Descriptor: | ALPHA CHAIN OF MURINE T CELL RECEPTOR p14, BETA CHAIN OF MURINE T CELL RECEPTOR p14, Beta-2-microglobulin, ... | | Authors: | Achour, A, Sandalova, T, Allerbring, E, Popov, A. | | Deposit date: | 2016-10-04 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Thernary complexes of TCR P14 give insights into the mechanisms behind reestablishment of CTL responses against a viral escape mutant
to be published
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7Z8O
 | | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | | Descriptor: | 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ... | | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | | Deposit date: | 2022-03-18 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
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6X9I
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-06-02 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Nat Cancer, 2, 2021
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6X9K
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A | | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), ... | | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-06-02 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Nat Cancer, 2, 2021
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6X9J
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052 | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-06-02 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Nat Cancer, 2, 2021
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5U6I
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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6Q2N
 | | Cryo-EM structure of RET/GFRa1/GDNF extracellular complex | | Descriptor: | CALCIUM ION, GDNF family receptor alpha-1, Glial cell line-derived neurotrophic factor, ... | | Authors: | Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-02 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands.
Elife, 8, 2019
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7WKU
 | | Structure of PDCoV Mpro in complex with an inhibitor | | Descriptor: | N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, Peptidase C30 | | Authors: | Wang, F.H, Yang, H.T. | | Deposit date: | 2022-01-11 | | Release date: | 2022-05-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Structure of the Porcine Deltacoronavirus Main Protease Reveals a Conserved Target for the Design of Antivirals.
Viruses, 14, 2022
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3IOP
 | | PDK-1 in complex with the inhibitor Compound-8i | | Descriptor: | 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
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3ION
 | | PDK1 in complex with Compound 8h | | Descriptor: | 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
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3LPC
 | | Crystal structure of a subtilisin-like protease | | Descriptor: | ACETATE ION, AprB2, CALCIUM ION, ... | | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | | Deposit date: | 2010-02-05 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
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2R7B
 | | Crystal Structure of the Phosphoinositide-dependent Kinase-1 (PDK-1)Catalytic Domain bound to a dibenzonaphthyridine inhibitor | | Descriptor: | 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION | | Authors: | Olland, A.M. | | Deposit date: | 2007-09-07 | | Release date: | 2008-09-09 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Dibenzo[c,f][2,7]naphthyridines as Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 Inhibitors.
J.Med.Chem., 50, 2007
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3LPA
 | | Crystal structure of a subtilisin-like protease | | Descriptor: | Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION | | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | | Deposit date: | 2010-02-05 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
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3LPD
 | | Crystal structure of a subtilisin-like protease | | Descriptor: | Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION | | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | | Deposit date: | 2010-02-05 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
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6ZY3
 | | Cryo-EM structure of MlaFEDB in complex with phospholipid | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, ... | | Authors: | Dong, C.J, Dong, H.H. | | Deposit date: | 2020-07-30 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB.
Nat.Struct.Mol.Biol., 28, 2021
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6ZY2
 | | Cryo-EM structure of apo MlaFEDB | | Descriptor: | ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, Toluene tolerance protein Ttg2A, ... | | Authors: | Dong, C.J, Dong, H.H. | | Deposit date: | 2020-07-30 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB.
Nat.Struct.Mol.Biol., 28, 2021
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6ZY4
 | | Cryo-EM structure of MlaFEDB in complex with ADP | | Descriptor: | ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Dong, C.J, Dong, H.H. | | Deposit date: | 2020-07-30 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB.
Nat.Struct.Mol.Biol., 28, 2021
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8OYU
 | | Stabilised BA.1 SARS-CoV-2 spike with H6 nanobodies in '2 up 1 down' RBD conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, H6 nanobody, ... | | Authors: | Weckener, M, Naismith, J.H, Owens, R.J. | | Deposit date: | 2023-05-05 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural and functional characterization of nanobodies that neutralize Omicron variants of SARS-CoV-2.
Open Biology, 14, 2024
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6ZY9
 | | Cryo-EM structure of MlaFEDB in complex with AMP-PNP | | Descriptor: | ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, MAGNESIUM ION, ... | | Authors: | Dong, C.J, Dong, H.H. | | Deposit date: | 2020-07-30 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB.
Nat.Struct.Mol.Biol., 28, 2021
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7DWC
 | | Bacteroides thetaiotaomicron VPI5482 BTAxe1 | | Descriptor: | Xylanase | | Authors: | Wang, L.Y, Wang, Y.L, Xin, F.J, Sun, L.C. | | Deposit date: | 2021-01-17 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Rational Design for Broadened Substrate Specificity and Enhanced Activity of a Novel Acetyl Xylan Esterase from Bacteroides thetaiotaomicron.
J.Agric.Food Chem., 69, 2021
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8OWT
 | | SARS-CoV-2 spike RBD with A8 and H3 nanobodies bound | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody A8, ... | | Authors: | Mikolajek, H, Naismith, J.H, Owens, R.J. | | Deposit date: | 2023-04-28 | | Release date: | 2024-05-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structural and functional characterization of nanobodies that neutralize Omicron variants of SARS-CoV-2.
Open Biology, 14, 2024
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8OWW
 | | B5-5 nanobody bound to SARS-CoV-2 spike RBD (Wuhan) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, B5-5 nanobody, ... | | Authors: | Cornish, K.A.S, Naismith, J.H, Owens, R.J. | | Deposit date: | 2023-04-28 | | Release date: | 2024-05-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.969 Å) | | Cite: | Structural and functional characterization of nanobodies that neutralize Omicron variants of SARS-CoV-2.
Open Biology, 14, 2024
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8OWV
 | | H6 and F2 nanobodies bound to SARS-CoV-2 spike RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, F2, GLYCEROL, ... | | Authors: | Mikolajek, H, Naismith, J.H, Owens, R.J. | | Deposit date: | 2023-04-28 | | Release date: | 2024-05-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structural and functional characterization of nanobodies that neutralize Omicron variants of SARS-CoV-2.
Open Biology, 14, 2024
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