4CMG
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![BU of 4cmg by Molmil](/molmil-images/mine/4cmg) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | 6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-16 | Release date: | 2015-01-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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4NI2
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![BU of 4ni2 by Molmil](/molmil-images/mine/4ni2) | Crystal structure of the heterodimeric catalytic domain of wild-type human soluble guanylate cyclase | Descriptor: | 1,2-ETHANEDIOL, Guanylate cyclase soluble subunit alpha-3, Guanylate cyclase soluble subunit beta-1 | Authors: | Seeger, F, Williams, G.J, Tainer, J.A, Garcin, E.D. | Deposit date: | 2013-11-05 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interfacial residues promote an optimal alignment of the catalytic center in human soluble guanylate cyclase: heterodimerization is required but not sufficient for activity. Biochemistry, 53, 2014
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7LS3
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![BU of 7ls3 by Molmil](/molmil-images/mine/7ls3) | Co-complex CYP46A1 with 8114 (3f) | Descriptor: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-17 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
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6BJW
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7LRL
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![BU of 7lrl by Molmil](/molmil-images/mine/7lrl) | Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-16 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
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4CYO
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![BU of 4cyo by Molmil](/molmil-images/mine/4cyo) | Leishmania major N-myristoyltransferase in complex with a hybrid inhibitor (compound 21). | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide, ... | Authors: | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | Deposit date: | 2014-04-14 | Release date: | 2014-10-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors. J.Med.Chem., 57, 2014
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6G93
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3NI9
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![BU of 3ni9 by Molmil](/molmil-images/mine/3ni9) | GES-2 carbapenemase apo form | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase GES-2 | Authors: | Frase, H, Smith, C.A, Toth, M, Vakulenko, S.B. | Deposit date: | 2010-06-15 | Release date: | 2011-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinetic and structural requirements for carbapenemase activity in GES-type beta-lactamases. Biochemistry, 54, 2015
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4CGM
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![BU of 4cgm by Molmil](/molmil-images/mine/4cgm) | Leishmania major N-myristoyltransferase in complex with a biphenyl- derivative inhibitor | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine, ... | Authors: | Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J. | Deposit date: | 2013-11-25 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors Iucrj, 1, 2014
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4CGP
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![BU of 4cgp by Molmil](/molmil-images/mine/4cgp) | Leishmania major N-myristoyltransferase in complex with cofactor | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, TETRADECANOYL-COA | Authors: | Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J. | Deposit date: | 2013-11-25 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors Iucrj, 1, 2014
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6BNY
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![BU of 6bny by Molmil](/molmil-images/mine/6bny) | TBK1 in complex with tetrazole analog of amlexanox | Descriptor: | 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2017-11-17 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.341 Å) | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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6G9J
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7K7Q
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4CMK
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7K7O
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3NK3
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![BU of 3nk3 by Molmil](/molmil-images/mine/3nk3) | Crystal structure of full-length sperm receptor ZP3 at 2.6 A resolution | Descriptor: | CITRATE ANION, Zona pellucida 3, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-alpha-D-galactopyranose | Authors: | Monne, M, Jovine, L. | Deposit date: | 2010-06-18 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Insights into Egg Coat Assembly and Egg-Sperm Interaction from the X-Ray Structure of Full-Length ZP3. Cell(Cambridge,Mass.), 143, 2010
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4CYP
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![BU of 4cyp by Molmil](/molmil-images/mine/4cyp) | Leishmania major N-myristoyltransferase in complex with a pyrrolidine inhibitor. | Descriptor: | (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | Deposit date: | 2014-04-14 | Release date: | 2014-10-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors. J.Med.Chem., 57, 2014
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3NLF
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![BU of 3nlf by Molmil](/molmil-images/mine/3nlf) | Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'R,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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6BQB
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![BU of 6bqb by Molmil](/molmil-images/mine/6bqb) | MGG4 Fab in complex with peptide | Descriptor: | GLYCEROL, MGG4 Fab heavy chain, MGG4 Fab light chain, ... | Authors: | Oyen, D, Tan, J, Lanzavecchia, A, Wilson, I.A. | Deposit date: | 2017-11-27 | Release date: | 2018-03-07 | Last modified: | 2018-04-25 | Method: | X-RAY DIFFRACTION (1.769 Å) | Cite: | A public antibody lineage that potently inhibits malaria infection through dual binding to the circumsporozoite protein. Nat. Med., 24, 2018
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3NKF
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3NLR
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![BU of 3nlr by Molmil](/molmil-images/mine/3nlr) | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Delker, S.L, Poulos, T.L. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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4NI0
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![BU of 4ni0 by Molmil](/molmil-images/mine/4ni0) | Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound | Descriptor: | 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Safo, M.K, Meadows, J, Ko, T.-P, Nakagawa, A, Zapol, W. | Deposit date: | 2013-11-05 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of a Small Molecule that Increases Hemoglobin Oxygen Affinity and Reduces SS Erythrocyte Sickling. Acs Chem.Biol., 9, 2014
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3NLP
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![BU of 3nlp by Molmil](/molmil-images/mine/3nlp) | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Delker, S.L, Poulos, T.L. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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4CGO
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![BU of 4cgo by Molmil](/molmil-images/mine/4cgo) | Leishmania major N-myristoyltransferase in complex with a thienopyrimidine inhibitor | Descriptor: | 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J. | Deposit date: | 2013-11-25 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors Iucrj, 1, 2014
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6FM9
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![BU of 6fm9 by Molmil](/molmil-images/mine/6fm9) | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) | Descriptor: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase | Authors: | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2018-01-30 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design. Cell, 175, 2018
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