Author results

5PGY
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5PGZ
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CRYSTAL STRUCTURE OF MURINE 11BETA- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, ...
Authors:Sheriff, S.
Deposit date:2017-02-06
Release date:2017-11-01
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
5XEZ
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STRUCTURE OF THE FULL-LENGTH GLUCAGON CLASS B G PROTEIN-COUPLED RECEPTOR
Descriptor:Glucagon receptor,Endolysin,Glucagon receptor, Antibody, mAb1, ...
Authors:Zhang, H., Qiao, A., Yang, D., Yang, L., Dai, A., de Graaf, C., Reedtz-Runge, S., Dharmarajan, V., Zhang, H., Han, G.W., Grant, T., Sierra, R., Weierstall, U., Nelson, G., Liu, W., Wu, Y., Ma, L., Cai, X., Lin, G., Wu, X., Geng, Z., Dong, Y., Song, G., Griffin, P., Lau, J., Cherezov, V., Yang, H., Hanson, M., Stevens, R., Jiang, H., Wang, M., Zhao, Q., Wu, B.
Deposit date:2017-04-06
Release date:2017-05-24
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the full-length glucagon class B G-protein-coupled receptor.
Nature, 546, 2017
5XF1
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STRUCTURE OF THE FULL-LENGTH GLUCAGON CLASS B G PROTEIN-COUPLED RECEPTOR
Descriptor:Glucagon receptor,Endolysin,Glucagon receptor, Antibody mAb1 Heavy chain, Antibody mAb1 Light chain, ...
Authors:Zhang, H., Qiao, A., Yang, D., Yang, L., Dai, A., de Graaf, C., Reedtz-Runge, S., Dharmarajan, V., Zhang, H., Han, G.W., Grant, T., Sierra, R., Weierstall, U., Nelson, G., Liu, W., Wu, Y., Ma, L., Cai, X., Lin, G., Wu, X., Geng, Z., Dong, Y., Song, G., Griffin, P., Lau, J., Cherezov, V., Yang, H., Hanson, M., Stevens, R., Jiang, H., Wang, M., Zhao, Q., Wu, B.
Deposit date:2017-04-06
Release date:2017-05-24
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:Structure of the full-length glucagon class B G-protein-coupled receptor.
Nature, 546, 2017
5YQZ
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STRUCTURE OF THE GLUCAGON RECEPTOR IN COMPLEX WITH A GLUCAGON ANALOGUE
Descriptor:Glucagon receptor,Endolysin,Glucagon receptor, Glucagon analogue, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Zhang, H., Qiao, A., Yang, L., VAN EPS, N., Frederiksen, K., Yang, D., Dai, A., Cai, X., Zhang, H., Yi, C., Can, C., He, L., Yang, H., Lau, J., Ernst, O., Hanson, M., Stevens, R., Wang, M., Seedtz-Runge, S., Jiang, H., Zhao, Q., Wu, B.
Deposit date:2017-11-08
Release date:2018-01-17
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the glucagon receptor in complex with a glucagon analogue.
Nature, 553, 2018
3BU7
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CRYSTAL STRUCTURE AND BIOCHEMICAL CHARACTERIZATION OF GDOSP, A GENTISATE 1,2-DIOXYGENASE FROM SILICIBACTER POMEROYI
Descriptor:Gentisate 1,2-dioxygenase, FE (II) ION
Authors:Chen, J., Wang, M.Z., Zhu, G.Y., Zhang, X.C., Rao, Z.H.
Deposit date:2008-01-02
Release date:2008-08-12
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure and mutagenic analysis of GDOsp, a gentisate 1,2-dioxygenase from Silicibacter pomeroyi.
Protein Sci., 17, 2008
3LAK
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH N1-HETEROCYCLE PYRIMIDINEDIONE NON-NUCLEOSIDE INHIBITOR
Descriptor:HIV Reverse transcriptase, 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile, SULFATE ION, ...
Authors:Lansdon, E.B., Mitchell, M.L.
Deposit date:2010-01-06
Release date:2010-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:N1-Heterocyclic pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
3LAL
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH N1-ETHYL PYRIMIDINEDIONE NON-NUCLEOSIDE INHIBITOR
Descriptor:HIV Reverse transcriptase, 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, SULFATE ION
Authors:Lansdon, E.B., Mitchell, M.L.
Deposit date:2010-01-06
Release date:2010-02-23
Last modified:2011-07-13
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
3LAM
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH N1-PROPYL PYRIMIDINEDIONE NON-NUCLEOSIDE INHIBITOR
Descriptor:HIV Reverse transcriptase, 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile, SULFATE ION
Authors:Lansdon, E.B., Mitchell, M.L.
Deposit date:2010-01-06
Release date:2010-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
3LAN
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH N1-BUTYL PYRIMIDINEDIONE NON-NUCLEOSIDE INHIBITOR
Descriptor:HIV Reverse transcriptase, 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, SULFATE ION
Authors:Lansdon, E.B., Mitchell, M.L.
Deposit date:2010-01-06
Release date:2010-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
3TSY
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4-COUMAROYL-COA LIGASE::STILBENE SYNTHASE FUSION PROTEIN
Descriptor:Fusion Protein 4-coumarate--CoA ligase 1, Resveratrol synthase
Authors:Yi, H., Jez, J.M.
Deposit date:2011-09-13
Release date:2011-12-14
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural and Kinetic Analysis of the Unnatural Fusion Protein 4-Coumaroyl-CoA Ligase::Stilbene Synthase.
J.Am.Chem.Soc., 133, 2011
3VIE
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HIV-GP41 FUSION INHIBITOR SIFUVIRTIDE
Descriptor:Envelope glycoprotein gp160, Sifuvirtide
Authors:Yao, X., Waltersperger, S., Wang, M.T., Cui, S.
Deposit date:2011-09-29
Release date:2012-01-18
Last modified:2013-07-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Broad antiviral activity and crystal structure of HIV-1 fusion inhibitor sifuvirtide
J.Biol.Chem., 287, 2012
4IJU
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CRYSTAL STRUCTURE OF 11B-HSD1 DOUBLE MUTANT (L262R, F278E) IN COMPLEX WITH (1S,4S)-4-[8-(2-FLUOROPHENOXY)[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL]BICYCLO[2.2.1]HEPTAN-1-OL
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol, ...
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2014-08-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
4IJV
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CRYSTAL STRUCTURE OF 11B-HSD1 DOUBLE MUTANT (L262R, F278E) IN COMPLEX WITH 3-[1-(4-CHLOROPHENYL)CYCLOPROPYL]-8-(2-FLUOROPHENOXY)[1,2,4]TRIAZOLO[4,3-A]PYRIDINE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2014-08-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
4IJW
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CRYSTAL STRUCTURE OF 11B-HSD1 DOUBLE MUTANT (L262R, F278E) IN COMPLEX WITH 3-[1-(4-CHLOROPHENYL)CYCLOPROPYL]-8-CYCLOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2014-08-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
4ZZH
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SIRT1/ACTIVATOR COMPLEX
Descriptor:NAD-dependent protein deacetylase sirtuin-1, ZINC ION, (4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
Authors:Dai, H.
Deposit date:2015-05-22
Release date:2015-07-15
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.1001 Å)
Cite:Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Nat Commun, 6, 2015
4ZZI
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SIRT1/ACTIVATOR/INHIBITOR COMPLEX
Descriptor:NAD-dependent protein deacetylase sirtuin-1, (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, ...
Authors:Dai, H.
Deposit date:2015-05-22
Release date:2015-07-15
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.7346 Å)
Cite:Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Nat Commun, 6, 2015
4ZZJ
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SIRT1/ACTIVATOR/SUBSTRATE COMPLEX
Descriptor:NAD-dependent protein deacetylase sirtuin-1, Ac-p53, ZINC ION, ...
Authors:Dai, H.
Deposit date:2015-05-22
Release date:2015-07-15
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.7403 Å)
Cite:Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Nat Commun, 6, 2015
5BPE
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CRYSTAL STRUCTURE OF EV71 3CPRO IN COMPLEX WITH A POTENT AND SELECTIVE INHIBITOR
Descriptor:EV71 3Cpro, (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
Authors:Luqing, S., Yin, Z.
Deposit date:2015-05-28
Release date:2015-11-25
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Cyanohydrin as an Anchoring Group for Potent and Selective Inhibitors of Enterovirus 71 3C Protease
J.Med.Chem., 58, 2015
5ED8
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CRYSTAL STRUCTURE OF CC2-SUN OF MOUSE SUN2
Descriptor:MKIAA0668 protein, MAGNESIUM ION
Authors:Nie, S., Ke, H.M., Gao, F., Ren, J.Q., Wang, M.Z., Huo, L., Gong, W.M., Feng, W.
Deposit date:2015-10-21
Release date:2016-01-13
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Coiled-Coil Domains of SUN Proteins as Intrinsic Dynamic Regulators
Structure, 24, 2016
5ED9
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CRYSTAL STRUCTURE OF CC1 OF MOUSE SUN2
Descriptor:SUN domain-containing protein 2
Authors:Nie, S., Ke, H.M., Gao, F., Ren, J.Q., Wang, M.Z., Huo, L., Gong, W.M., Feng, W.
Deposit date:2015-10-21
Release date:2016-01-13
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.009 Å)
Cite:Coiled-Coil Domains of SUN Proteins as Intrinsic Dynamic Regulators
Structure, 24, 2016
5QII
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CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
Authors:Sheriff, S.
Deposit date:2018-07-03
Release date:2018-12-19
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
5QIJ
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CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-(3-(1-(4- CHLOROPHENYL)CYCLOPROPYL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8- YL)PROPAN-2-OL
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, ...
Authors:Sheriff, S.
Deposit date:2018-07-03
Release date:2018-12-19
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
5XKI
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CRYSTAL STRUCTURE OF BACULOVIRAL SULFHYDRYL OXIDASE ACP33 (WIDE TYPE)
Descriptor:FAD-linked sulfhydryl oxidase, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Kuang, W., Hu, Z., Gong, P.
Deposit date:2017-05-07
Release date:2017-09-20
Last modified:2017-12-06
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Three Conserved Regions in Baculovirus Sulfhydryl Oxidase P33 Are Critical for Enzymatic Activity and Function
J. Virol., 91, 2017
5XTN
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CRYSTAL STRUCTURE OF BACULOVIRAL SULFHYDRYL OXIDASE P33 (C155A, C158A MUTANT)
Descriptor:FAD-linked sulfhydryl oxidase, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Kuang, W., Hu, Z., Gong, P.
Deposit date:2017-06-20
Release date:2017-09-13
Last modified:2017-12-06
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Three Conserved Regions in Baculovirus Sulfhydryl Oxidase P33 Are Critical for Enzymatic Activity and Function
J. Virol., 91, 2017