Author results

1XDD
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X-RAY STRUCTURE OF LFA-1 I-DOMAIN IN COMPLEX WITH LFA703 AT 2.2A RESOLUTION
Descriptor:Integrin alpha-L, MAGNESIUM ION, 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE
Authors:Weitz-Schmidt, G., Welzenbach, K., Dawson, J., Kallen, J.
Deposit date:2004-09-06
Release date:2004-09-21
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Improved lymphocyte function-associated antigen-1 (LFA-1) inhibition by statin derivatives: molecular basis determined by x-ray analysis and monitoring of LFA-1 conformational changes in vitro and ex vivo
J.Biol.Chem., 279, 2004
1XDG
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X-RAY STRUCTURE OF LFA-1 I-DOMAIN IN COMPLEX WITH LFA878 AT 2.1A RESOLUTION
Descriptor:Integrin alpha-L, MAGNESIUM ION, (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE
Authors:Weitz-Schmidt, G., Welzenbach, K., Dawson, J., Kallen, J.
Deposit date:2004-09-06
Release date:2004-09-21
Last modified:2013-02-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Improved lymphocyte function-associated antigen-1 (LFA-1) inhibition by statin derivatives: molecular basis determined by x-ray analysis and monitoring of LFA-1 conformational changes in vitro and ex vivo
J.Biol.Chem., 279, 2004
6GCR
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH IRREVERSIBLE INHIBITOR
Descriptor:Focal adhesion kinase 1, 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
Authors:Yen-Pon, E., Li, B., Acebron-Garcia de Eulate, M., Tomkiewicz-Raulet, C., Dawson, J., Lietha, D., Frame, M.C., Coumoul, X., Garbay, C., Etheve-Quelquejeu, M., Chen, H.
Deposit date:2018-04-19
Release date:2019-05-01
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Acs Chem.Biol., 13, 2018
6GCW
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH IRREVERSIBLE INHIBITOR
Descriptor:Focal adhesion kinase 1, 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, SULFATE ION
Authors:Yen-Pon, E., Li, B., Acebron-Garcia-de-Eulate, M., Tomkiewicz-Raulet, C., Dawson, J., Lietha, D., Frame, M.C., Coumoul, X., Garbay, C., Etheve-Quelquejeu, M., Chen, H.
Deposit date:2018-04-19
Release date:2019-05-01
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Acs Chem.Biol., 13, 2018
6GCX
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH IRREVERSIBLE INHIBITOR
Descriptor:Focal adhesion kinase 1, 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, SULFATE ION
Authors:Yen-Pon, E., Li, B., Acebron-Garcia de Eulate, M., Tomkiewicz-Raulet, C., Dawson, J., Lietha, D., Frame, M.C., Coumoul, X., Garbay, C., Etheve-Quelquejeu, M., Chen, H.
Deposit date:2018-04-19
Release date:2019-05-01
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (1.553 Å)
Cite:Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Acs Chem.Biol., 13, 2018
3HHA
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CRYSTAL STRUCTURE OF CATHEPSIN L IN COMPLEX WITH AZ12878478
Descriptor:Cathepsin L1, Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide, TETRAETHYLENE GLYCOL, ...
Authors:Asaad, N., Bethel, P.A., Coulson, M.D., Dawson, J., Ford, S.J., Gerhardt, S., Grist, M., Hamlin, G.A., James, M.J., Jones, E.V., Karoutchi, G.I., Kenny, P.W., Morley, A.D., Oldham, K., Rankine, N., Ryan, D., Wells, S.L., Wood, L., Augustin, M., Krapp, S., Simader, H., Steinbacher, S.
Deposit date:2009-05-15
Release date:2009-06-23
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
5M96
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SYNTHESIS AND BIOLOGICAL EVALUATION OF NEW TRIAZOLO AND IMIDAZOLOPYRIDINE RORGT INVERSE AGONISTS
Descriptor:Nuclear receptor ROR-gamma, ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
Authors:Kallen, J.
Deposit date:2016-10-31
Release date:2016-12-14
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine ROR gamma t Inverse Agonists.
ChemMedChem, 11, 2016
6FZU
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RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A
Descriptor:Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-15
Release date:2018-07-18
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G05
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RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
Descriptor:Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G07
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RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A
Descriptor:Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
3M2W
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CRYSTAL STRUCTURE OF MAPKAK KINASE 2 (MK2) COMPLEXED WITH A SPIROAZETIDINE-TETRACYCLIC ATP SITE INHIBITOR
Descriptor:MAP kinase-activated protein kinase 2, 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION
Authors:Kroemer, M., Revesz, L., Be, C., Izaac, A., Huppertz, C., Schlapbach, A., Scheufler, C.
Deposit date:2010-03-08
Release date:2010-07-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Bioorg.Med.Chem.Lett., 20, 2010
3O89
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CRYSTAL STRUCTURE OF SPERM WHALE MYOGLOBIN G65T
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Huang, X., Lovelace, L., Lebioda, L.
Deposit date:2010-08-02
Release date:2011-12-07
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Investigations of Structural Factors that Influence the Mechanism of Halophenol Dehalogenation using 'Peroxidase-Like' Myoglobin mutants and 'Myoglobin-Like' Amphitrite ornata Dehaloperoxidase Mutants
TO BE PUBLISHED
6ENB
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LTA4 HYDROLASE (E297Q) MUTANT IN COMPLEX WITH PRO-GLY-PRO PEPTIDE
Descriptor:Leukotriene A-4 hydrolase, PRO-GLY-PRO, ZINC ION, ...
Authors:Srinivas, H.
Deposit date:2017-10-04
Release date:2017-12-13
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
6ENC
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LTA4 HYDROLASE IN COMPLEX WITH COMPOUND11
Descriptor:Leukotriene A-4 hydrolase, ZINC ION, ACETATE ION, ...
Authors:Srinivas, H.
Deposit date:2017-10-04
Release date:2017-12-13
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
6END
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LTA4 HYDROLASE IN COMPLEX WITH COMPOUND15
Descriptor:Leukotriene A-4 hydrolase, ZINC ION, ACETATE ION, ...
Authors:Srinivas, H.
Deposit date:2017-10-04
Release date:2017-12-13
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
3D3P
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CRYSTAL STRUCTURE OF PDE4B CATALYTIC DOMAIN IN COMPLEX WITH A PYRAZOLOPYRIDINE INHIBITOR
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4B, ZINC ION, MAGNESIUM ION, ...
Authors:Somers, D.O., Neu, M.
Deposit date:2008-05-12
Release date:2009-05-19
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Pyrazolopyridines as a novel structural class of potent and selective PDE4 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3GWT
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CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B IN COMPLEX WITH A QUINOLINE INHIBITOR
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4B, 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide, ZINC ION, ...
Authors:Somers, D.O., Neu, M.
Deposit date:2009-04-01
Release date:2010-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Quinolines as a novel structural class of potent and selective PDE4 inhibitors. Optimisation for inhaled administration.
Bioorg.Med.Chem.Lett., 19, 2009
6S90
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BTK IN COMPLEX WITH AN INHIBITOR
Descriptor:Tyrosine-protein kinase BTK, 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
Authors:Gutmann, S., Hinniger, A.
Deposit date:2019-07-11
Release date:2019-09-18
Last modified:2019-10-30
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Design of Potent and Selective Covalent Inhibitors of Bruton's Tyrosine Kinase Targeting an Inactive Conformation.
Acs Med.Chem.Lett., 10, 2019