5UO4
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![BU of 5uo4 by Molmil](/molmil-images/mine/5uo4) | Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)ethyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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8QXK
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![BU of 8qxk by Molmil](/molmil-images/mine/8qxk) | Cryo-EM structure of tetrameric human SAMHD1 State I - Tense | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Acton, O.J, Sheppard, D, Rosenthal, P.B, Taylor, I.A. | Deposit date: | 2023-10-24 | Release date: | 2024-05-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Platform-directed allostery and quaternary structure dynamics of SAMHD1 catalysis. Nat Commun, 15, 2024
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8QXO
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![BU of 8qxo by Molmil](/molmil-images/mine/8qxo) | Cryo-EM structure of tetrameric human SAMHD1 State V - Depleted relaxed | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Acton, O.J, Sheppard, D, Rosenthal, P.B, Taylor, I.A. | Deposit date: | 2023-10-24 | Release date: | 2024-05-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.43 Å) | Cite: | Platform-directed allostery and quaternary structure dynamics of SAMHD1 catalysis. Nat Commun, 15, 2024
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3MDF
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![BU of 3mdf by Molmil](/molmil-images/mine/3mdf) | Crystal structure of the RRM domain of Cyclophilin 33 | Descriptor: | Peptidyl-prolyl cis-trans isomerase E | Authors: | Hom, R.A, Chang, P.Y, Roy, S, Mussleman, C.A, Glass, K.C, Seleznevia, A.I, Gozani, O, Ismagilov, R.F, Cleary, M.L, Kutateladze, T.G. | Deposit date: | 2010-03-30 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular mechanism of MLL PHD3 and RNA recognition by the Cyp33 RRM domain. J.Mol.Biol., 400, 2010
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8QXN
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![BU of 8qxn by Molmil](/molmil-images/mine/8qxn) | Cryo-EM structure of tetrameric human SAMHD1 State IV - Depleted relaxed | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Acton, O.J, Sheppard, D, Rosenthal, P.B, Taylor, I.A. | Deposit date: | 2023-10-24 | Release date: | 2024-05-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.98 Å) | Cite: | Platform-directed allostery and quaternary structure dynamics of SAMHD1 catalysis. Nat Commun, 15, 2024
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8QXL
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![BU of 8qxl by Molmil](/molmil-images/mine/8qxl) | Cryo-EM structure of tetrameric human SAMHD1 State II - Hemi-relaxed | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYCYTIDINE, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, ... | Authors: | Acton, O.J, Sheppard, D, Rosenthal, P.B, Taylor, I.A. | Deposit date: | 2023-10-24 | Release date: | 2024-05-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.82 Å) | Cite: | Platform-directed allostery and quaternary structure dynamics of SAMHD1 catalysis. Nat Commun, 15, 2024
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8QXM
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![BU of 8qxm by Molmil](/molmil-images/mine/8qxm) | Cryo-EM structure of tetrameric human SAMHD1 State III - Relaxed | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Acton, O.J, Sheppard, D, Rosenthal, P.B, Taylor, I.A. | Deposit date: | 2023-10-24 | Release date: | 2024-05-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.94 Å) | Cite: | Platform-directed allostery and quaternary structure dynamics of SAMHD1 catalysis. Nat Commun, 15, 2024
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5VJ7
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![BU of 5vj7 by Molmil](/molmil-images/mine/5vj7) | Ferredoxin NADP Oxidoreductase (Xfn) | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin-NADP(+) reductase subunit alpha, ... | Authors: | Zadvornyy, O.A, Nguyen, D.M.N, Schut, G.J, Lipscomb, G.L, Tokmina-Lukaszewska, M, Adams, M.W.W, Peters, J.W. | Deposit date: | 2017-04-18 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Two functionally distinct NADP(+)-dependent ferredoxin oxidoreductases maintain the primary redox balance of Pyrococcus furiosus. J. Biol. Chem., 292, 2017
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1K6T
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![BU of 1k6t by Molmil](/molmil-images/mine/1k6t) | LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE | Descriptor: | ACETATE ION, N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE, POL polyprotein | Authors: | Schiffer, C.A. | Deposit date: | 2001-10-17 | Release date: | 2002-02-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease. Protein Sci., 11, 2002
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8QXJ
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![BU of 8qxj by Molmil](/molmil-images/mine/8qxj) | Cryo-EM structure of tetrameric human SAMHD1 with dApNHpp | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | Authors: | Acton, O.J, Sheppard, D, Rosenthal, P.B, Taylor, I.A. | Deposit date: | 2023-10-24 | Release date: | 2024-05-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.65 Å) | Cite: | Platform-directed allostery and quaternary structure dynamics of SAMHD1 catalysis. Nat Commun, 15, 2024
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8SBS
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![BU of 8sbs by Molmil](/molmil-images/mine/8sbs) | |
6ACB
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![BU of 6acb by Molmil](/molmil-images/mine/6acb) | Crystal structure of PDE5 in complex with inhibitor LW1805 | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2018-07-26 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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6AQJ
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![BU of 6aqj by Molmil](/molmil-images/mine/6aqj) | Crystal structures of Staphylococcus aureus ketol-acid reductoisomerase in complex with two transition state analogs that have biocidal activity. | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Ketol-acid reductoisomerase (NADP(+)), ... | Authors: | Patel, K.M, Teran, D, Zheng, S, Gracia, M, Lv, Y, Schembri, M.A, McGeary, R.P, Schenk, G, Guddat, L.W. | Deposit date: | 2017-08-20 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.373 Å) | Cite: | Crystal Structures of Staphylococcus aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues that Have Biocidal Activity. Chemistry, 23, 2017
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8QTG
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![BU of 8qtg by Molmil](/molmil-images/mine/8qtg) | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTH
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![BU of 8qth by Molmil](/molmil-images/mine/8qth) | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8) | Descriptor: | 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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5W2P
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![BU of 5w2p by Molmil](/molmil-images/mine/5w2p) | Crystal structure of Mycobacterium tuberculosis KasA in complex with 6U5 | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, GLYCEROL, ... | Authors: | Capodagli, G.C, Neiditch, M.B. | Deposit date: | 2017-06-06 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA. MBio, 9, 2018
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8QTJ
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![BU of 8qtj by Molmil](/molmil-images/mine/8qtj) | Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.523 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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5HEU
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![BU of 5heu by Molmil](/molmil-images/mine/5heu) | |
5Z4O
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![BU of 5z4o by Molmil](/molmil-images/mine/5z4o) | |
8QTK
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![BU of 8qtk by Molmil](/molmil-images/mine/8qtk) | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.873 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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1O96
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![BU of 1o96 by Molmil](/molmil-images/mine/1o96) | Structure of electron transferring flavoprotein for Methylophilus methylotrophus. | Descriptor: | ADENOSINE MONOPHOSPHATE, ELECTRON TRANSFERRING FLAVOPROTEIN ALPHA-SUBUNIT, ELECTRON TRANSFERRING FLAVOPROTEIN BETA-SUBUNIT, ... | Authors: | Leys, D, Basran, J, Talfournier, F, Sutcliffe, M.J, Scrutton, N.S. | Deposit date: | 2002-12-11 | Release date: | 2003-02-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Extensive Conformational Sampling in a Ternary Electron Transfer Complex. Nat.Struct.Biol., 10, 2003
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5HEH
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![BU of 5heh by Molmil](/molmil-images/mine/5heh) | |
5UO1
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![BU of 5uo1 by Molmil](/molmil-images/mine/5uo1) | Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | Descriptor: | 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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7R5Q
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![BU of 7r5q by Molmil](/molmil-images/mine/7r5q) | |
5UXN
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![BU of 5uxn by Molmil](/molmil-images/mine/5uxn) | Type II DAH7PS from Pseudomonas aeruginosa with Tyr bound | Descriptor: | CHLORIDE ION, COBALT (II) ION, PHOSPHATE ION, ... | Authors: | Sterritt, O.W, Jameson, G.B, Parker, E.J. | Deposit date: | 2017-02-23 | Release date: | 2018-02-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Pseudoisostructural Type II DAH7PS Enzyme from Pseudomonas aeruginosa: Alternative Evolutionary Strategies to Control Shikimate Pathway Flux. Biochemistry, 57, 2018
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