3KKT
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![BU of 3kkt by Molmil](/molmil-images/mine/3kkt) | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one, MAGNESIUM ION, ... | Authors: | Cheng, R.K.Y, Crawley, L, Barker, J, Whittaker, M. | Deposit date: | 2009-11-06 | Release date: | 2009-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. To be Published
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6CCN
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![BU of 6ccn by Molmil](/molmil-images/mine/6ccn) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide | Descriptor: | (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6JLG
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![BU of 6jlg by Molmil](/molmil-images/mine/6jlg) | Crystal Structure of HasAp with Co-9,10,19,20-Tetraphenylporphycene | Descriptor: | GLYCEROL, Heme acquisition protein HasA, PHOSPHATE ION, ... | Authors: | Sakakibara, E, Shisaka, Y, Onoda, H, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | Deposit date: | 2019-03-05 | Release date: | 2020-03-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Highly malleable haem-binding site of the haemoprotein HasA permits stable accommodation of bulky tetraphenylporphycenes. Rsc Adv, 9, 2019
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6GIA
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![BU of 6gia by Molmil](/molmil-images/mine/6gia) | Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant I107A | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase | Authors: | Levy, C.W. | Deposit date: | 2018-05-10 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Nonequivalence of Second Sphere "Noncatalytic" Residues in Pentaerythritol Tetranitrate Reductase in Relation to Local Dynamics Linked to H-Transfer in Reactions with NADH and NADPH Coenzymes. Acs Catalysis, 8, 2018
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7TOM
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![BU of 7tom by Molmil](/molmil-images/mine/7tom) | X-ray crystal structure of glycerol dibiphytanyl glycerol tetraether - macrocyclic archaeol synthase (GDGT-MAS) from Methanocaldococcus jannaschii with bacterial lipid substrate analog, 5'deoxyadenosine, and methionine bound | Descriptor: | 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, 5'-DEOXYADENOSINE, FE (III) ION, ... | Authors: | Lloyd, C.T, Booker, S.J, Boal, A.K. | Deposit date: | 2022-01-24 | Release date: | 2022-08-31 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery, structure and mechanism of a tetraether lipid synthase. Nature, 609, 2022
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6GI9
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![BU of 6gi9 by Molmil](/molmil-images/mine/6gi9) | Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant I107L | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase | Authors: | Levy, C.W. | Deposit date: | 2018-05-10 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Nonequivalence of Second Sphere "Noncatalytic" Residues in Pentaerythritol Tetranitrate Reductase in Relation to Local Dynamics Linked to H-Transfer in Reactions with NADH and NADPH Coenzymes. Acs Catalysis, 8, 2018
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4A6N
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![BU of 4a6n by Molmil](/molmil-images/mine/4a6n) | STRUCTURE OF THE TETRACYCLINE DEGRADING MONOOXYGENASE TETX IN COMPLEX WITH TIGECYCLINE | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TETX2 PROTEIN, ... | Authors: | Volkers, G, Palm, G.J, Weiss, M.S, Hinrichs, W. | Deposit date: | 2011-11-07 | Release date: | 2012-11-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Putative Dioxygen-Binding Sites and Recognition of Tigecycline and Minocycline in the Tetracycline-Degrading Monooxygenase Tetx Acta Crystallogr.,Sect.D, 69, 2013
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6U0H
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![BU of 6u0h by Molmil](/molmil-images/mine/6u0h) | Tubulin lattice of the ciliary doublet microtubule from Tetrahymena thermophila | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Ichikawa, M, Khalifa, A.A.Z, Vargas, J, Basu, K, Bui, K.H. | Deposit date: | 2019-08-14 | Release date: | 2019-09-25 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Tubulin lattice in cilia is in a stressed form regulated by microtubule inner proteins. Proc.Natl.Acad.Sci.USA, 116, 2019
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6CCM
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![BU of 6ccm by Molmil](/molmil-images/mine/6ccm) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCS
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![BU of 6ccs by Molmil](/molmil-images/mine/6ccs) | |
6CCO
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![BU of 6cco by Molmil](/molmil-images/mine/6cco) | |
6CCQ
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![BU of 6ccq by Molmil](/molmil-images/mine/6ccq) | |
6C0S
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![BU of 6c0s by Molmil](/molmil-images/mine/6c0s) | |
3QN0
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![BU of 3qn0 by Molmil](/molmil-images/mine/3qn0) | Structure of 6-pyruvoyltetrahydropterin synthase | Descriptor: | 6-carboxy-5,6,7,8-tetrahydropterin synthase, ZINC ION | Authors: | Seo, K.H, Zhuang, N.N, Lee, K.H. | Deposit date: | 2011-02-07 | Release date: | 2011-12-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural basis of a novel activity of bacterial 6-pyruvoyltetrahydropterin synthase homologues distinct from mammalian 6-pyruvoyltetrahydropterin synthase activity. Acta Crystallogr.,Sect.D, 70, 2014
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4EWO
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![BU of 4ewo by Molmil](/molmil-images/mine/4ewo) | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | Deposit date: | 2012-04-27 | Release date: | 2012-10-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates. Bioorg.Med.Chem.Lett., 22, 2012
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3QN9
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6CCK
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![BU of 6cck by Molmil](/molmil-images/mine/6cck) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6RBI
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![BU of 6rbi by Molmil](/molmil-images/mine/6rbi) | Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol | Descriptor: | 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | Authors: | Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | Deposit date: | 2019-04-10 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol To Be Published
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2O7N
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![BU of 2o7n by Molmil](/molmil-images/mine/2o7n) | CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile | Descriptor: | 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile, Integrin alpha-L | Authors: | Sheriff, S. | Deposit date: | 2006-12-11 | Release date: | 2007-03-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold. Bioorg.Med.Chem.Lett., 17, 2007
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6RBJ
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![BU of 6rbj by Molmil](/molmil-images/mine/6rbj) | Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol | Descriptor: | 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, CHLORIDE ION, ... | Authors: | Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | Deposit date: | 2019-04-10 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.093 Å) | Cite: | Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol To Be Published
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6GI8
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![BU of 6gi8 by Molmil](/molmil-images/mine/6gi8) | Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant L25A | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase | Authors: | Levy, C.W. | Deposit date: | 2018-05-10 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Nonequivalence of Second Sphere "Noncatalytic" Residues in Pentaerythritol Tetranitrate Reductase in Relation to Local Dynamics Linked to H-Transfer in Reactions with NADH and NADPH Coenzymes. Acs Catalysis, 8, 2018
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6GI7
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![BU of 6gi7 by Molmil](/molmil-images/mine/6gi7) | Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant L25I | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase | Authors: | Levy, C.W. | Deposit date: | 2018-05-10 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Nonequivalence of Second Sphere "Noncatalytic" Residues in Pentaerythritol Tetranitrate Reductase in Relation to Local Dynamics Linked to H-Transfer in Reactions with NADH and NADPH Coenzymes. Acs Catalysis, 8, 2018
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6S52
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![BU of 6s52 by Molmil](/molmil-images/mine/6s52) | The crystal structure of glycogen phosphorylase in complex with 14 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2019-06-29 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
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6ECR
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![BU of 6ecr by Molmil](/molmil-images/mine/6ecr) | |
6ETE
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![BU of 6ete by Molmil](/molmil-images/mine/6ete) | Crystal structure of KDM4D with tetrazolhydrazide compound 5 | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, NICKEL (II) ION, ... | Authors: | Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. | Deposit date: | 2017-10-26 | Release date: | 2019-02-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.468 Å) | Cite: | Crystal structure of KDM4D with tetrazolylhydrazide ligand NR128 To be published
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