2JEZ
 
 | | Mus musculus acetylcholinesterase in complex with tabun and HLo-7 | | Descriptor: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Ekstrom, F, Astot, C, Pang, Y.P. | | Deposit date: | 2007-01-25 | | Release date: | 2007-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes.
Clin.Pharmacol.Ther., 82, 2007
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3JWS
 | | Structure of neuronal nitric oxide synthase R349A mutant heme domain complexed with N1-[(3' S,4'S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3JX2
 | | Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with N1-{(3'S,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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6NLI
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11) | | Descriptor: | 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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3JSU
 | | Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine, Dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Yuthavong, Y, Diagana, T.T. | | Deposit date: | 2009-09-11 | | Release date: | 2010-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate
Antimicrob.Agents Chemother., 54, 2010
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3JWZ
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-[(3' S,4' R)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLIC ACID, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3B6Z
 | | Lovastatin polyketide enoyl reductase (LovC) complexed with 2'-phosphoadenosyl isomer of crotonoyl-CoA | | Descriptor: | Enoyl reductase, GLYCEROL, S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate | | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C. | | Deposit date: | 2007-10-29 | | Release date: | 2008-09-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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6NPE
 | | C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide | | Descriptor: | 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, NONAETHYLENE GLYCOL, ... | | Authors: | campobasso, N. | | Deposit date: | 2019-01-17 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies.
J. Med. Chem., 62, 2019
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4R18
 | | Ligand-induced Lys33-Thr1 crosslinking at subunit beta5 of the yeast 20S proteasome | | Descriptor: | ALPHA-AMINOBUTYRIC ACID, MAGNESIUM ION, PROTEASOME SUBUNIT ALPHA TYPE-1, ... | | Authors: | Dubiella, C, Cui, H, Gersch, M, Brouwer, A.J, Sieber, S.A, Krueger, A, Liskamp, R, Groll, M. | | Deposit date: | 2014-08-04 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Selective inhibition of the immunoproteasome by ligand-induced crosslinking of the active site.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6NBB
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2ZPX
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4R8K
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3JQ9
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (AX1) | | Descriptor: | 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | | Authors: | Tulloch, L.B, Hunter, W.N. | | Deposit date: | 2009-09-06 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
J.Med.Chem., 53, 2010
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8E3N
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S | | Descriptor: | Nuclear receptor subfamily 1 group I member 2, Rifamycin S | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Chen, T. | | Deposit date: | 2022-08-17 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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3JBS
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3JQG
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1Z1V
 | | NMR structure of the Saccharomyces cerevisiae Ste50 SAM domain | | Descriptor: | STE50 protein | | Authors: | Kwan, J.J, Warner, N, Maini, J, Pawson, T, Donaldson, L.W. | | Deposit date: | 2005-03-06 | | Release date: | 2006-02-14 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Saccharomyces cerevisiae Ste50 binds the MAPKKK Ste11 through a head-to-tail SAM domain interaction.
J.Mol.Biol., 356, 2006
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4RED
 | | Crystal structure of human AMPK alpha1 KD-AID with K43A mutation | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | | Authors: | Zhou, X.E, Ke, J, Li, X, Wang, L, Gu, X, de Waal, P.W, Tan, M.H.E, Wang, D, Wu, D, Xu, H.E, Melcher, K. | | Deposit date: | 2014-09-22 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural basis of AMPK regulation by adenine nucleotides and glycogen.
Cell Res., 25, 2015
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6NIY
 | | A high-resolution cryo-electron microscopy structure of a calcitonin receptor-heterotrimeric Gs protein complex | | Descriptor: | Calcitonin, Calcitonin receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | dal Maso, E, Glukhova, A, Zhu, Y, Garcia-Nafria, J, Tate, C.G, Atanasio, S, Reynolds, C.A, Ramirez-Aportela, E, Carazo, J.-M, Hick, C.A, Furness, S.G.B, Hay, D.L, Liang, Y.-L, Miller, L.J, Christopoulos, A, Wang, M.-W, Wootten, D, Sexton, P.M. | | Deposit date: | 2019-01-02 | | Release date: | 2019-01-23 | | Last modified: | 2020-04-08 | | Method: | ELECTRON MICROSCOPY (3.34 Å) | | Cite: | The Molecular Control of Calcitonin Receptor Signaling.
Acs Pharmacol Transl Sci, 2, 2019
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7FB6
 | | C57D/C146D mutant of Human Cu, Zn Superoxide Dismutase (SOD1) | | Descriptor: | CHLORIDE ION, COPPER (II) ION, Superoxide dismutase [Cu-Zn], ... | | Authors: | Baek, Y, Ha, N.-C. | | Deposit date: | 2021-07-08 | | Release date: | 2022-10-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analysis of the overoxidized Cu/Zn-superoxide dismutase in ROS-induced ALS filament formation.
Commun Biol, 5, 2022
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7JQ3
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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3JWY
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLIC ACID, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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2Z7Y
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8JT8
 | | Crystal structure of 5-HT2AR in complex with (R)-IHCH-7179 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | | Authors: | Chen, Z, Fan, L, Wang, S. | | Deposit date: | 2023-06-21 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design.
Cell, 187, 2024
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4QPS
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