1AED
 
 | | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (3,4-DIMETHYLTHIAZOLE) | | Descriptor: | 3,4-DIMETHYLTHIAZOLIUM ION, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-24 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein.
J.Mol.Biol., 315, 2002
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4IZG
 | | Crystal structure of an enolase (mandelate racemase subgroup) from paracococus denitrificans pd1222 (target nysgrc-012907) with bound cis-4oh-d-proline betaine (product) | | Descriptor: | (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium, IODIDE ION, MAGNESIUM ION, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Wasserman, S.R, Morisco, L.L, Sojitra, S, Chamala, S, Kar, A, LaFleur, J, Villigas, G, Evans, B, Hammonds, J, Gizzi, A, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Bonanno, J.B, Gerlt, J.A, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-01-29 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Prediction and biochemical demonstration of a catabolic pathway for the osmoprotectant proline betaine.
MBio, 5, 2014
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1AEQ
 | | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (2-ETHYLIMIDAZOLE) | | Descriptor: | 2-ETHYLIMIDAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-25 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein.
J.Mol.Biol., 315, 2002
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7TS0
 | | Cryo-EM structure of corticotropin releasing factor receptor 2 bound to Urocortin 1 and coupled with heterotrimeric Go protein | | Descriptor: | Corticotropin-releasing factor receptor 2,Corticotropin-releasing factor receptor 2,Corticotropin-releasing factor receptor 2,Corticotropin-releasing factor receptor 2,Human corticotropin releasing factor receptor 2, Dominant negative Go alpha subunit, G protein gamma subunit, ... | | Authors: | Zhao, L.-H, Lin, J, Mao, C, Zhou, X.E, Ji, S, Shen, D, Xiao, P, Melcher, K, Zhang, Y, Yu, X, Xu, H.E. | | Deposit date: | 2022-01-31 | | Release date: | 2022-11-09 | | Last modified: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structure insights into selective coupling of G protein subtypes by a class B G protein-coupled receptor.
Nat Commun, 13, 2022
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8QN7
 | | Amyloid-beta 40 type 1 filament from the leptomeninges of individual with Alzheimer's disease and cerebral amyloid angiopathy | | Descriptor: | Amyloid-beta A4 protein | | Authors: | Yang, Y, Murzin, A.S, Peak-Chew, S.Y, Franco, C, Newell, K.L, Ghetti, B, Goedert, M, Scheres, S.H.W. | | Deposit date: | 2023-09-25 | | Release date: | 2023-12-13 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Cryo-EM structures of A beta 40 filaments from the leptomeninges of individuals with Alzheimer's disease and cerebral amyloid angiopathy.
Acta Neuropathol Commun, 11, 2023
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6W1F
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6NI3
 | | B2V2R-Gs protein subcomplex of a GPCR-G protein-beta-arrestin mega-complex | | Descriptor: | 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, Endolysin,Beta-2 adrenergic receptor chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Nguyen, A.H, Thomsen, A.R.B, Cahill, T.J, des Georges, A, Lefkowitz, R.J. | | Deposit date: | 2018-12-26 | | Release date: | 2019-11-20 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of an endosomal signaling GPCR-G protein-beta-arrestin megacomplex.
Nat.Struct.Mol.Biol., 26, 2019
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7TRY
 | | Cryo-EM structure of corticotropin releasing factor receptor 2 bound to Urocortin 1 and coupled with heterotrimeric G11 protein | | Descriptor: | Corticotropin-releasing factor receptor 2, G protein gamma subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Zhao, L.-H, Lin, J, Mao, C, Zhou, X.E, Ji, S, Shen, D, Xiao, P, Melcher, K, Zhang, Y, Yu, X, Xu, H.E. | | Deposit date: | 2022-01-31 | | Release date: | 2022-11-09 | | Last modified: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structure insights into selective coupling of G protein subtypes by a class B G protein-coupled receptor.
Nat Commun, 13, 2022
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7A95
 | | SARS-CoV-2 Spike Glycoprotein with 1 ACE2 Bound and 1 RBD Erect in Clockwise Direction | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Benton, D.J, Wrobel, A.G, Rosenthal, P.B, Gamblin, S.J. | | Deposit date: | 2020-09-01 | | Release date: | 2020-09-16 | | Last modified: | 2020-12-16 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Receptor binding and priming of the spike protein of SARS-CoV-2 for membrane fusion.
Nature, 588, 2020
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7ADD
 | | Transcription termination intermediate complex IIIa | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Said, N, Hilal, T, Loll, B, Wahl, C.M. | | Deposit date: | 2020-09-14 | | Release date: | 2020-11-25 | | Last modified: | 2021-02-03 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Steps toward translocation-independent RNA polymerase inactivation by terminator ATPase rho.
Science, 371, 2021
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6BR5
 | | N2 neuraminidase in complex with a novel antiviral compound | | Descriptor: | (1R)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, L.H, Ve, T, Pascolutti, M, Hadhazi, A, Bailly, B, Thomson, R.J, Gao, G.F, von Itzstein, M. | | Deposit date: | 2017-11-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.0379076 Å) | | Cite: | A Sulfonozanamivir Analogue Has Potent Anti-influenza Virus Activity.
ChemMedChem, 13, 2018
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6VXI
 | | Structure of ABCG2 bound to mitoxantrone | | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, Broad substrate specificity ATP-binding cassette transporter ABCG2, CHOLESTEROL | | Authors: | Orlando, B.J, Liao, M. | | Deposit date: | 2020-02-21 | | Release date: | 2020-05-13 | | Last modified: | 2020-05-20 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | ABCG2 transports anticancer drugs via a closed-to-open switch.
Nat Commun, 11, 2020
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6ZN8
 | | Crystal structure of the H. influenzae VapXD toxin-antitoxin complex | | Descriptor: | Endoribonuclease VapD, VapX | | Authors: | Bertelsen, M.B, Senissar, M, Nielsen, M.H, Bisiak, F, Cunha, M.V, Molinaro, A.L, Daines, D.A, Brodersen, D.E. | | Deposit date: | 2020-07-06 | | Release date: | 2020-11-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.211 Å) | | Cite: | Structural Basis for Toxin Inhibition in the VapXD Toxin-Antitoxin System.
Structure, 29, 2021
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1NUD
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4XOE
 | | Crystal structure of a FimH*DsG complex from E.coli F18 with bound heptyl alpha-D-mannopyrannoside | | Descriptor: | CACODYLATE ION, FimG protein, FimH protein, ... | | Authors: | Jakob, R.P, Sauer, M.M, Navarra, G, Ernst, B, Glockshuber, R, Maier, T. | | Deposit date: | 2015-01-16 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Catch-bond mechanism of the bacterial adhesin FimH.
Nat Commun, 7, 2016
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5JLC
 | | Structure of CYP51 from the pathogen Candida glabrata | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, CHLORIDE ION, Lanosterol 14-alpha demethylase, ... | | Authors: | Keniya, M.V, Sabherwal, M, Wilson, R.K, Sagatova, A.A, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2016-04-26 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of Full-Length Lanosterol 14 alpha-Demethylases of Prominent Fungal Pathogens Candida albicans and Candida glabrata Provide Tools for Antifungal Discovery.
Antimicrob.Agents Chemother., 62, 2018
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6VXH
 | | Structure of ABCG2 bound to imatinib | | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Broad substrate specificity ATP-binding cassette transporter ABCG2, CHOLESTEROL | | Authors: | Orlando, B.J, Liao, M. | | Deposit date: | 2020-02-21 | | Release date: | 2020-05-13 | | Last modified: | 2020-05-20 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | ABCG2 transports anticancer drugs via a closed-to-open switch.
Nat Commun, 11, 2020
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7U4L
 | | Crystal structure of human GPX4-U46C in complex with MAC-5576 | | Descriptor: | Phospholipid hydroperoxide glutathione peroxidase, thiophene-2-carbaldehyde | | Authors: | Forouhar, F, Liu, H, Lin, A.J, Wang, Q, Polychronidou, V, Soni, R.K, Xia, X, Stockwell, B.R. | | Deposit date: | 2022-02-28 | | Release date: | 2022-12-07 | | Last modified: | 2022-12-28 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Small-molecule allosteric inhibitors of GPX4.
Cell Chem Biol, 29, 2022
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8G36
 | | Crystal structure of F182L-CYP199A4 in complex with terephthalic acid | | Descriptor: | CHLORIDE ION, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lee, J.H.Z, Bruning, J.B, Bell, S.G. | | Deposit date: | 2023-02-06 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Engineering C-C Bond Cleavage Activity into a P450 Monooxygenase Enzyme.
J.Am.Chem.Soc., 145, 2023
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6NMK
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187L
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6BXM
 | | Crystal structure of Candidatus Methanoperedens nitroreducens Dph2 with 4Fe-4S cluster and SAM/cleaved SAM | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALPHA-AMINOBUTYRIC ACID, Diphthamide biosynthesis enzyme Dph2, ... | | Authors: | Fenwick, M.K, Torelli, A.T, Zhang, Y, Dong, M, Kathiresan, V, Carantoa, J.D, Dzikovski, B, Lancaster, K.M, Freed, J.H, Hoffman, B.M, Lin, H, Ealick, S.E. | | Deposit date: | 2017-12-18 | | Release date: | 2018-04-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.252 Å) | | Cite: | Organometallic and radical intermediates reveal mechanism of diphthamide biosynthesis.
Science, 359, 2018
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5JDV
 | | Human carbonic anhydrase II (F131W) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-17 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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8QZ8
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8G35
 | | Crystal structure of F182L-CYP199A4 in complex with (S)-4-(2-hydroxy-3-oxobutan-2-yl)benzoic acid | | Descriptor: | 4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Lee, J.H.Z, Bell, S.G, Bruning, J.B. | | Deposit date: | 2023-02-06 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Engineering C-C Bond Cleavage Activity into a P450 Monooxygenase Enzyme.
J.Am.Chem.Soc., 145, 2023
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