3LAL
 
 | | Crystal structure of HIV-1 reverse transcriptase in complex with N1-ethyl pyrimidinedione non-nucleoside inhibitor | | Descriptor: | 3-{[3-ethyl-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 (2.51 Å) | | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
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7F4T
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4B4W
 | | Crystal structure of Acinetobacter baumannii N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and an inhibitor | | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, BIFUNCTIONAL PROTEIN FOLD, CHLORIDE ION, ... | | Authors: | Eadsforth, T.C, Maluf, F.V, Hunter, W.N. | | Deposit date: | 2012-08-01 | | Release date: | 2012-08-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Acinetobacter Baumannii Fold Ligand Complexes; Potent Inhibitors of Folate Metabolism and a Re-Evaluation of the Ly374571 Structure.
FEBS J., 279, 2012
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3GFX
 | | Klebsiella pneumoniae BlrP1 pH 4.5 calcium/cy-diGMP complex | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Barends, T, Hartmann, E, Griese, J, Beitlich, T, Kirienko, N, Ryjenkov, D, Reinstein, J, Shoeman, R, Gomelsky, M, Schlichting, I. | | Deposit date: | 2009-02-27 | | Release date: | 2009-06-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure and mechanism of a bacterial light-regulated cyclic nucleotide phosphodiesterase.
Nature, 459, 2009
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3WQJ
 | | Crystal structure of archaerhodopsin-2 at 1.8 angstrom resolution | | Descriptor: | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE, 2,3-DI-PHYTANYL-GLYCEROL, ... | | Authors: | Kouyama, T. | | Deposit date: | 2014-01-27 | | Release date: | 2014-10-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of archaerhodopsin-2 at 1.8 angstrom resolution.
Acta Crystallogr.,Sect.D, 70, 2014
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4B4U
 | | Crystal structure of Acinetobacter baumannii N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor | | Descriptor: | 1,2-ETHANEDIOL, BIFUNCTIONAL PROTEIN FOLD, CHLORIDE ION, ... | | Authors: | Eadsforth, T.C, Maluf, F.V, Hunter, W.N. | | Deposit date: | 2012-08-01 | | Release date: | 2012-08-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Acinetobacter Baumannii Fold Ligand Complexes; Potent Inhibitors of Folate Metabolism and a Re-Evaluation of the Ly374571 Structure.
FEBS J., 279, 2012
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3GG1
 | | Klebsiella pneumoniae BlrP1 pH 8.0 calcium/cy-diGMP complex | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Barends, T, Hartmann, E, Griese, J, Beitlich, T, Kirienko, N, Ryjenkov, D, Reinstein, J, Shoeman, R, Gomelsky, M, Schlichting, I. | | Deposit date: | 2009-02-27 | | Release date: | 2009-06-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and mechanism of a bacterial light-regulated cyclic nucleotide phosphodiesterase.
Nature, 459, 2009
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3BZ7
 | | Crystal Structures of (S)-(-)-Blebbistatin Analogs bound to Dictyostelium discoideum myosin II | | Descriptor: | (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Allingham, J.S, Rayment, I. | | Deposit date: | 2008-01-17 | | Release date: | 2008-02-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The small molecule tool (S)-(-)-blebbistatin: novel insights of relevance to myosin inhibitor design.
Org.Biomol.Chem., 6, 2008
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3T6I
 | | Endothiapepsin in complex with an azepin derivative | | Descriptor: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2011-07-28 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Endothiapepsin in complex with an azepin derivative
To be Published
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4C2Z
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | | Descriptor: | 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Thinon, E, Serwa, R.A, Brannigan, J.A, Brassat, U, Wright, M.H, Heal, W.P, Wilkinson, A.J, Mann, D.J, Tate, E.W. | | Deposit date: | 2013-08-20 | | Release date: | 2014-10-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Chemical Proteomics Defines the Mammalian N- Myristoylated Proteome in Live Cells Global Profiling of Co- and Post-Translationally N-Myristoylated Proteomes in Human Cells.
Nat.Commun., 5, 2014
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3SU9
 | | E. Cloacae MURA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115 | | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | | Deposit date: | 2011-07-11 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA).
J.Biol.Chem., 287, 2012
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4CAX
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand (DDD85646) | | Descriptor: | 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Raimi, O.G, Robinson, D.A, Fang, W, Blair, D.E, Harrison, J, Ruda, G.F, Lockhart, D.E.A, Torrie, L.S, Wyatt, P.G, Gilbert, I.H, Van Aalten, D.M.F. | | Deposit date: | 2013-10-09 | | Release date: | 2014-09-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus.
Acs Chem.Biol., 10, 2015
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4CGL
 | | Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor | | Descriptor: | (3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one, 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 (1.48 Å) | | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors
Iucrj, 1, 2014
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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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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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3G61
 | | Structure of P-glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding | | Descriptor: | (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, Multidrug resistance protein 1a | | Authors: | Aller, S.G, Yu, J, Ward, A, Weng, Y, Chittaboina, S, Zhuo, R, Harrell, P.M, Trinh, Y.T, Zhang, Q, Urbatsch, I.L, Chang, G. | | Deposit date: | 2009-02-05 | | Release date: | 2009-03-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (4.35 Å) | | Cite: | Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding.
Science, 323, 2009
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3GCD
 | | Structure of the V. cholerae RTX cysteine protease domain in complex with an aza-Leucine peptide inhibitor | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, RTX toxin RtxA, SODIUM ION, ... | | Authors: | Lupardus, P.J, Garcia, K.C, Shen, A, Bogyo, M. | | Deposit date: | 2009-02-21 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Mechanistic and structural insights into the proteolytic activation of Vibrio cholerae MARTX toxin.
Nat.Chem.Biol., 5, 2009
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3P5S
 | | Structural insights into the catalytic mechanism of CD38: Evidence for a conformationally flexible covalent enzyme-substrate complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CD38 molecule, SULFATE ION, ... | | Authors: | Egea, P.F, Muller-Stauffler, H, Kohn, I, Cakou-Kefir, C, Stroud, R.M, Kellenberburger, E, Schuber, F. | | Deposit date: | 2010-10-10 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Insights into the mechanism of bovine CD38/NAD+glycohydrolase from the X-ray structures of its Michaelis complex and covalently-trapped intermediates.
Plos One, 7, 2012
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6CYI
 | | Grp94 N-domain bound to NEOCA | | Descriptor: | 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE, Endoplasmin, TETRAETHYLENE GLYCOL, ... | | Authors: | Huck, J.D, Aw, W.J, Gewirth, D.T. | | Deposit date: | 2018-04-05 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7565825 Å) | | Cite: | NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90.
J.Biol.Chem., 294, 2019
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4PV1
 | | Cytochrome B6F structure from M. laminosus with the quinone analog inhibitor stigmatellin | | Descriptor: | (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | Hasan, S.S, Yamashita, E, Cramer, W.A. | | Deposit date: | 2014-03-14 | | Release date: | 2014-08-20 | | Last modified: | 2021-03-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Traffic within the cytochrome b6f lipoprotein complex: gating of the quinone portal.
Biophys.J., 107, 2014
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3GFZ
 | | Klebsiella pneumoniae BlrP1 pH 6 manganese/cy-diGMP complex | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), FLAVIN MONONUCLEOTIDE, Klebsiella pneumoniae BlrP1, ... | | Authors: | Barends, T, Hartmann, E, Griese, J, Beitlich, T, Kirienko, N, Ryjenkov, D, Reinstein, J, Shoeman, R, Gomelsky, M, Schlichting, I. | | Deposit date: | 2009-02-27 | | Release date: | 2009-06-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure and mechanism of a bacterial light-regulated cyclic nucleotide phosphodiesterase.
Nature, 459, 2009
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3TVK
 | | Diguanylate cyclase domain of DgcZ | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), D(-)-TARTARIC ACID, Diguanylate cyclase DgcZ, ... | | Authors: | Zaehringer, F, Schirmer, T. | | Deposit date: | 2011-09-20 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and signaling mechanism of a zinc-sensory diguanylate cyclase.
Structure, 21, 2013
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3AG9
 | | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1012 | | Descriptor: | (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Pflug, A, Lavogina, D, Uri, A, Engh, R.A, Bossemeyer, D. | | Deposit date: | 2010-03-26 | | Release date: | 2010-09-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions.
J.Mol.Biol., 403, 2010
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3PJT
 | | Structure of Pseudomonas fluorescence LapD EAL domain complexed with c-di-GMP, C2221 | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Cyclic dimeric GMP binding protein | | Authors: | Sondermann, H, Navarro, M.V.A.S, Krasteva, P. | | Deposit date: | 2010-11-10 | | Release date: | 2011-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5154 Å) | | Cite: | Structural Basis for c-di-GMP-Mediated Inside-Out Signaling Controlling Periplasmic Proteolysis.
Plos Biol., 9, 2011
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3AM9
 | | Complex of bovine xanthine dehydrogenase and trihydroxy FYX-051 | | Descriptor: | 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile, BICARBONATE ION, CALCIUM ION, ... | | Authors: | Matsumoto, K, Okamoto, K, Ashizawa, N, Matsumura, T, Kusano, T, Nishino, T. | | Deposit date: | 2010-08-18 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | FYX-051: A Novel and Potent Hybrid-Type Inhibitor of Xanthine Oxidoreductase
J.Pharmacol.Exp.Ther., 336, 2011
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