6O0E
 
 | | Saxiphilin:STX complex, soaking | | Descriptor: | Saxiphilin, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | | Authors: | Yen, T.J, Lolicato, M, Minor, D.L. | | Deposit date: | 2019-02-16 | | Release date: | 2019-07-10 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the saxiphilin:saxitoxin (STX) complex reveals a convergent molecular recognition strategy for paralytic toxins.
Sci Adv, 5, 2019
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6NG8
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6NGI
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7KXZ
 | | Active conformation of EGFR kinase in complex with BI-4020 | | Descriptor: | (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one, CHLORIDE ION, Epidermal growth factor receptor | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-12-06 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase.
Chemmedchem, 2024
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6NGV
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.829 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7KY0
 | | Inactive conformation of EGFR (T790M/V948R) kinase in complex with BI-4020 | | Descriptor: | (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one, Epidermal growth factor receptor | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-12-06 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase.
Chemmedchem, 2024
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6NG1
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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3LAM
 | | Crystal structure of HIV-1 reverse transcriptase in complex with N1-propyl pyrimidinedione non-nucleoside inhibitor | | Descriptor: | 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile, HIV Reverse transcriptase, SULFATE ION | | Authors: | Lansdon, E.B, Mitchell, M.L. | | Deposit date: | 2010-01-06 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
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6NGC
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6NGP
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.976 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6NHF
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7KVZ
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2 | | Descriptor: | (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R.J. | | Deposit date: | 2020-11-29 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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7KPF
 | | NME2 bound to myristoyl-CoA | | Descriptor: | GLYCEROL, MAGNESIUM ION, Nucleoside diphosphate kinase B, ... | | Authors: | Price, I.R, Lin, H. | | Deposit date: | 2020-11-11 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | A Chemical Proteomic Approach reveals the regulation of NME1/2 and cancer metastasis by Long-Chain Fatty Acyl Coenzyme A
To Be Published
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3LAN
 | | Crystal structure of HIV-1 reverse transcriptase in complex with N1-butyl pyrimidinedione non-nucleoside inhibitor | | Descriptor: | 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, HIV Reverse transcriptase, SULFATE ION | | Authors: | Lansdon, E.B, Mitchell, M.L. | | Deposit date: | 2010-01-06 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
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6GJR
 | | Cyclophilin A complexed with tri-vector ligand 9. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6NQU
 | | Human LSD1 in complex with GSK2879552 | | Descriptor: | Lysine-specific histone demethylase 1A, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | | Authors: | Tan, A.H.Y, Tu, W, McCuaig, R, Donovan, T, Tsimbalyuk, S, Forwood, J.K, Rao, S. | | Deposit date: | 2019-01-21 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Lysine-Specific Histone Demethylase 1A Regulates Macrophage Polarization and Checkpoint Molecules in the Tumor Microenvironment of Triple-Negative Breast Cancer.
Front Immunol, 10, 2019
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6NR0
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6MGL
 | | Crystal structure of the catalytic domain from GH74 enzyme PoGH74 from Paenibacillus odorifer, D60A mutant in complex with XXLG and XGXXLG xyloglucan | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Stogios, P.J, Skarina, T, Arnal, G, Watanabe, N, Brumer, H, Savchenko, A. | | Deposit date: | 2018-09-14 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural enzymology reveals the molecular basis of substrate regiospecificity and processivity of an exemplar bacterial glycoside hydrolase family 74endo-xyloglucanase.
Biochem. J., 475, 2018
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7MM1
 | | PTP1B in complex with TCS401 by Native S-SAD at Room Temperature | | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Greisman, J.B, Dalton, K.M, Hekstra, D.R. | | Deposit date: | 2021-04-29 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Native SAD phasing at room temperature.
Acta Crystallogr D Struct Biol, 78, 2022
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6MGJ
 | | Crystal structure of the catalytic domain from GH74 enzyme PoGH74 from Paenibacillus odorifer, apoenzyme | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Stogios, P.J, Skarina, T, Nocek, B, Arnal, G, Brumer, H, Savchenko, A. | | Deposit date: | 2018-09-14 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural enzymology reveals the molecular basis of substrate regiospecificity and processivity of an exemplar bacterial glycoside hydrolase family 74endo-xyloglucanase.
Biochem. J., 475, 2018
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5AX3
 | | Crystal structure of ERK2 complexed with allosteric and ATP-competitive inhibitors. | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Mitogen-activated protein kinase 1, allosteric and ATP-competitive inhibitor | | Authors: | Kinoshita, T, Sugiyama, H, Mori, Y, Takahashi, N, Tomonaga, A. | | Deposit date: | 2015-07-14 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.984 Å) | | Cite: | Identification of allosteric ERK2 inhibitors through in silico biased screening and competitive binding assay
Bioorg.Med.Chem.Lett., 26, 2016
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6MJW
 | | human cGAS catalytic domain bound with the inhibitor G150 | | Descriptor: | 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | | Deposit date: | 2018-09-23 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.405 Å) | | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
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3KI6
 | | Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-L | | Descriptor: | 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one, Cholix toxin | | Authors: | Jorgensen, R, Edwards, P.R, Merrill, A.R. | | Deposit date: | 2009-10-31 | | Release date: | 2010-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
To be Published
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5B3S
 | | Bovine heart cytochrome c oxidase in the carbon monoxide-bound mixed-valence state at 1.68 angstrom resolution (50 K) | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Shimada, A, Shinzawa-Ito, K, Yoshikawa, S, Tsukihara, T. | | Deposit date: | 2016-03-11 | | Release date: | 2017-03-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Bovine heart cytochrome c oxidase in the carbon monoxide-bound mixed-valence state at 1.68 angstrom resolution (50 K)
To Be Published
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6GLB
 | | Crystal structure of JAK3 in complex with Compound 20 (FM484) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile, ... | | Authors: | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-23 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
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