4XJT
 
 | | Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide] | | Descriptor: | 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | | Authors: | Shewchuk, L.M, Deaton, D.N, Stewart, E. | | Deposit date: | 2015-01-09 | | Release date: | 2015-08-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
J.Med.Chem., 58, 2015
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8T0N
 | | Structure of Compound 4 bound to human ALDH1A1 | | Descriptor: | 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ... | | Authors: | Hurley, T.D. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Chem.Biol.Interact., 391, 2024
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7B1V
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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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4XQW
 | | X-ray structure analysis of xylanase-N44E with MES at pH6.0 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-20 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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8CR7
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7AHI
 | | Substrate-engaged type 3 secretion system needle complex from Salmonella enterica typhimurium - SpaR state 2 | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, LAURYL DIMETHYLAMINE-N-OXIDE, Lipoprotein PrgK, ... | | Authors: | Fahrenkamp, D, Goessweiner-Mohr, N, Miletic, S, Wald, J, Marlovits, T. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-17 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Substrate-engaged type III secretion system structures reveal gating mechanism for unfolded protein translocation
Nat Commun, 12, 2021
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6P3M
 | | Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylhomocysteine | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, tetrahydroprotoberberine N-methyltransferase | | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | Deposit date: | 2019-05-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
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6UPQ
 | | Crystal Structure of GTPase Domain of Human Septin 2 / Septin 11 Heterocomplex | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Leonardo, D.A, Pereira, H.M, Brandao-Neto, J, Araujo, A.P.U, Garratt, R.C. | | Deposit date: | 2019-10-18 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Molecular Recognition at Septin Interfaces: The Switches Hold the Key.
J.Mol.Biol., 432, 2020
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8CR3
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6EZJ
 | | Imidazoleglycerol-phosphate dehydratase | | Descriptor: | Imidazoleglycerol-phosphate dehydratase 2, chloroplastic, MANGANESE (II) ION, ... | | Authors: | Rawson, S, Bisson, C, Hurdiss, D.L, Muench, S.P. | | Deposit date: | 2017-11-15 | | Release date: | 2018-02-07 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Elucidating the structural basis for differing enzyme inhibitor potency by cryo-EM.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6RNY
 | | PFV intasome - nucleosome strand transfer complex | | Descriptor: | DNA (108-MER), DNA (128-MER), DNA (33-MER), ... | | Authors: | Pye, V.E, Renault, L, Maskell, D.P, Cherepanov, P, Costa, A. | | Deposit date: | 2019-05-09 | | Release date: | 2019-09-25 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Retroviral integration into nucleosomes through DNA looping and sliding along the histone octamer.
Nat Commun, 10, 2019
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8F7B
 | | LRRC8A(T48D):C conformation 2 top focus | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Volume-regulated anion channel subunit LRRC8A,Soluble cytochrome b562, Volume-regulated anion channel subunit LRRC8C | | Authors: | Kern, D.M, Brohawn, S.G. | | Deposit date: | 2022-11-18 | | Release date: | 2023-03-08 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structural basis for assembly and lipid-mediated gating of LRRC8A:C volume-regulated anion channels.
Nat.Struct.Mol.Biol., 30, 2023
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8CHX
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8F77
 | | LRRC8A(T48D):C conformation 2 top focus | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Volume-regulated anion channel subunit LRRC8A,Soluble cytochrome b562, Volume-regulated anion channel subunit LRRC8C | | Authors: | Kern, D.M, Brohawn, S.G. | | Deposit date: | 2022-11-18 | | Release date: | 2023-03-08 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structural basis for assembly and lipid-mediated gating of LRRC8A:C volume-regulated anion channels.
Nat.Struct.Mol.Biol., 30, 2023
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8CR4
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7B64
 | | Structure of NUDT15 V18I Mutant in complex with TH7755 | | Descriptor: | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one, Nucleotide triphosphate diphosphatase NUDT15 | | Authors: | Rehling, D, Stenmark, P. | | Deposit date: | 2020-12-07 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity.
J.Biol.Chem., 296, 2021
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8CGM
 | | Structure of the lipoprotein transporter LolA from Porphyromonas gingivalis | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FORMIC ACID, GLYCEROL, ... | | Authors: | Persson, K, Jaiman, D, Nagampalli, R. | | Deposit date: | 2023-02-06 | | Release date: | 2023-06-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A comparative analysis of lipoprotein transport proteins: LolA and LolB from Vibrio cholerae and LolA from Porphyromonas gingivalis.
Sci Rep, 13, 2023
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8F79
 | | LRRC8A(T48D):C conformation 2 top focus | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Volume-regulated anion channel subunit LRRC8A,Soluble cytochrome b562, Volume-regulated anion channel subunit LRRC8C | | Authors: | Kern, D.M, Brohawn, S.G. | | Deposit date: | 2022-11-18 | | Release date: | 2023-03-08 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structural basis for assembly and lipid-mediated gating of LRRC8A:C volume-regulated anion channels.
Nat.Struct.Mol.Biol., 30, 2023
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6S4O
 | | The crystal structure of glycogen phosphorylase in complex with 9 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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5K9D
 | | Crystal structure of human dihydroorotate dehydrogenase at 1.7 A resolution | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Lewis, T.A, Sykes, D.B, Law, J.M, Munoz, B, Scadden, D.T, Rustiguel, J.K, Nonato, M.C, Schreiber, S.L. | | Deposit date: | 2016-05-31 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia.
ACS Med Chem Lett, 7, 2016
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5JQH
 | | Structure of beta2 adrenoceptor bound to carazolol and inactive-state stabilizing nanobody, Nb60 | | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, CHOLESTEROL, Endolysin,Beta-2 adrenergic receptor, ... | | Authors: | Staus, D.P, Strachan, R.T, Manglik, A, Pani, B, Kahsai, A.W, Kim, T.H, Wingler, L.M, Ahn, S, Chatterjee, A, Masoudi, A, Kruse, A.C, Pardon, E, Steyaert, J, Weis, W.I, Prosser, R.S, Kobilka, B.K, Costa, T, Lefkowitz, R.J. | | Deposit date: | 2016-05-05 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation.
Nature, 535, 2016
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6UQY
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4XPV
 | | Neutron and X-ray structure analysis of xylanase: N44D at pH6 | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | Deposit date: | 2015-01-18 | | Release date: | 2015-09-30 | | Last modified: | 2023-09-27 | | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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7JV4
 | | SARS-CoV-2 spike in complex with the S2H13 neutralizing antibody (one RBD open) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, S2H13 Fab heavy chain, ... | | Authors: | Park, Y.J, Tortorici, M.A, Walls, A.C, Czudnochowski, N, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Snell, G, Veesler, D. | | Deposit date: | 2020-08-20 | | Release date: | 2020-10-14 | | Last modified: | 2023-01-04 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Mapping Neutralizing and Immunodominant Sites on the SARS-CoV-2 Spike Receptor-Binding Domain by Structure-Guided High-Resolution Serology.
Cell, 183, 2020
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