6WYW
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![BU of 6wyw by Molmil](/molmil-images/mine/6wyw) | Crystal structure of Pseudomonas 7A Glutaminase-Asparaginase in complex with L-Asp at pH 4.5 | Descriptor: | ASPARTIC ACID, Glutaminase-asparaginase | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | Deposit date: | 2020-05-13 | Release date: | 2020-10-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria. Sci Rep, 10, 2020
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8U2D
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![BU of 8u2d by Molmil](/molmil-images/mine/8u2d) | Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide | Descriptor: | (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Gajewski, S, Clifton, M.C. | Deposit date: | 2023-09-05 | Release date: | 2024-01-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies. J.Med.Chem., 67, 2024
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6SMP
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![BU of 6smp by Molmil](/molmil-images/mine/6smp) | AntDE:AntF (holo): type II PKS acyl-carrier protein in complex with its ketosynthase bound to the hexaketide | Descriptor: | (2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R},4~{Z},6~{Z},8~{Z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4-[tris(oxidanyl)-$l^{5}-phosphanyl]oxy-butanamide, Acyl carrier protein, Ketoacyl_synth_N domain-containing protein, ... | Authors: | Braeuer, A, Zhou, Q, Grammbitter, G.L.C, Schmalhofer, M, Ruehl, M, Kaila, V.R.I, Bode, H, Groll, M. | Deposit date: | 2019-08-22 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis. Nat.Chem., 12, 2020
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8JLQ
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![BU of 8jlq by Molmil](/molmil-images/mine/8jlq) | Fenoldopam-bound hTAAR1-Gs protein complex | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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5H2M
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![BU of 5h2m by Molmil](/molmil-images/mine/5h2m) | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 13.8 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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6HM7
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![BU of 6hm7 by Molmil](/molmil-images/mine/6hm7) | |
8J7A
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![BU of 8j7a by Molmil](/molmil-images/mine/8j7a) | Coordinates of Cryo-EM structure of the Arabidopsis thaliana PSI in state 1 (PSI-ST1) | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Chen, S.J.B, Wu, J.H, Sui, S.F, Zhang, L.X. | Deposit date: | 2023-04-27 | Release date: | 2023-11-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.06 Å) | Cite: | Regulatory dynamics of the higher-plant PSI-LHCI supercomplex during state transitions. Mol Plant, 16, 2023
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5UY8
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![BU of 5uy8 by Molmil](/molmil-images/mine/5uy8) | Crystal structure of AICARFT bound to an antifolate | Descriptor: | 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, ... | Authors: | Wang, J, Wang, Y, Fales, K.R, Atwell, S, Clawson, D. | Deposit date: | 2017-02-23 | Release date: | 2018-01-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
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8J7B
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![BU of 8j7b by Molmil](/molmil-images/mine/8j7b) | Coordinates of Cryo-EM structure of the Arabidopsis thaliana PSI in state 2 (PSI-ST2) | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Chen, S.J.B, Wu, J.H, Sui, S.F, Zhang, L.X. | Deposit date: | 2023-04-27 | Release date: | 2023-11-15 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Regulatory dynamics of the higher-plant PSI-LHCI supercomplex during state transitions. Mol Plant, 16, 2023
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6NG5
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![BU of 6ng5 by Molmil](/molmil-images/mine/6ng5) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-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-[(2R)-1-methylpyrrolidin-2-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 (1.96 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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6VUX
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![BU of 6vux by Molmil](/molmil-images/mine/6vux) | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT388 | Descriptor: | 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2020-02-16 | Release date: | 2020-06-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis. Acs Chem.Biol., 15, 2020
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6NGL
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![BU of 6ngl by Molmil](/molmil-images/mine/6ngl) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-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 (1.83 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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6NGX
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![BU of 6ngx by Molmil](/molmil-images/mine/6ngx) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]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 (1.773 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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6NHC
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![BU of 6nhc by Molmil](/molmil-images/mine/6nhc) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-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 (2.16 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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8J2M
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![BU of 8j2m by Molmil](/molmil-images/mine/8j2m) | The truncated rice Na+/H+ antiporter SOS1 (1-976) in a constitutively active state | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, Na+/H+ antiporter | Authors: | Zhang, X.Y, Tang, L.H, Zhang, C.R, Nie, J.W. | Deposit date: | 2023-04-14 | Release date: | 2023-11-22 | Last modified: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure and activation mechanism of the rice Salt Overly Sensitive 1 (SOS1) Na + /H + antiporter. Nat.Plants, 9, 2023
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8IWO
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![BU of 8iwo by Molmil](/molmil-images/mine/8iwo) | The rice Na+/H+ antiporter SOS1 in an auto-inhibited state | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, OsSOS1 | Authors: | Zhang, X.Y, Tang, L.H, Zhang, C.R, Nie, J.W. | Deposit date: | 2023-03-30 | Release date: | 2023-11-22 | Last modified: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structure and activation mechanism of the rice Salt Overly Sensitive 1 (SOS1) Na + /H + antiporter. Nat.Plants, 9, 2023
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6WYX
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![BU of 6wyx by Molmil](/molmil-images/mine/6wyx) | Crystal structure of Pseudomonas 7A Glutaminase-Asparaginase in complex with L-Asp at pH 5.0 | Descriptor: | ASPARTIC ACID, GLYCEROL, Glutaminase-asparaginase | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | Deposit date: | 2020-05-13 | Release date: | 2020-10-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria. Sci Rep, 10, 2020
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6VIF
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![BU of 6vif by Molmil](/molmil-images/mine/6vif) | Human LRH-1 ligand-binding domain bound to agonist cpd 15 and fragment of coregulator TIF-2 | Descriptor: | N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | Authors: | Cato, M.L, Ortlund, E.A. | Deposit date: | 2020-01-13 | Release date: | 2020-06-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Development of a new class of liver receptor homolog-1 (LRH-1) agonists by photoredox conjugate addition. Bioorg.Med.Chem.Lett., 30, 2020
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3EL3
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![BU of 3el3 by Molmil](/molmil-images/mine/3el3) | Distinct Monooxygenase and Farnesene Synthase Active Sites in Cytochrome P450 170A1 | Descriptor: | (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 | Authors: | Zhao, B, Waterman, M.R. | Deposit date: | 2008-09-19 | Release date: | 2009-09-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal structure of albaflavenone monooxygenase containing a moonlighting terpene synthase active site J.Biol.Chem., 284, 2009
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7S62
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![BU of 7s62 by Molmil](/molmil-images/mine/7s62) | |
6TFS
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![BU of 6tfs by Molmil](/molmil-images/mine/6tfs) | Structure in P3212 form of the PBP/SBP MoaA in complex with glucopinic acid from A.tumefacien R10 | Descriptor: | (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid, ABC transporter substrate-binding protein, CHLORIDE ION, ... | Authors: | Morera, S, Vigouroux, A. | Deposit date: | 2019-11-14 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches. Biochem.J., 477, 2020
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8S93
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![BU of 8s93 by Molmil](/molmil-images/mine/8s93) | Crystal structure of the PH-TH/kinase complex of Bruton's tyrosine kinase | Descriptor: | 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, GLYCEROL, Tyrosine-protein kinase BTK, ... | Authors: | Lin, D.Y, Andreotti, A.H. | Deposit date: | 2023-03-27 | Release date: | 2023-08-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational heterogeneity of the BTK PHTH domain drives multiple regulatory states. Elife, 12, 2024
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6NGJ
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![BU of 6ngj by Molmil](/molmil-images/mine/6ngj) | Structure of rat neuronal nitric oxide synthase 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, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2018-12-21 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.756 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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6NGW
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![BU of 6ngw by Molmil](/molmil-images/mine/6ngw) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-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 (1.858 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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6NH8
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![BU of 6nh8 by Molmil](/molmil-images/mine/6nh8) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}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 (1.8 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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