Author results

4GVJ
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TYK2 (JH1) IN COMPLEX WITH ADENOSINE DI-PHOSPHATE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:Liang, J., Abbema, A.V., Bao, L., Barrett, K., Beresini, M., Berezhkovskiy, L., Blair, W., Chang, C., Driscoll, J., Eigenbrot, C., Ghilardi, N., Gibbons, P., Halladay, J., Johnson, A., Kohli, P.B., Lai, Y., Liimatta, M., Mantik, P., Menghrajani, K., Murray, J., Sambrone, A., Shao, Y., Shia, S., Shin, Y., Smith, J., Sohn, S., Stanley, M., Tsui, V., Ultsch, M., Wu, L., Zhang, B., Magnuson, S.
Deposit date:2012-08-30
Release date:2013-08-14
Last modified:2016-06-08
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
1CMI
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STRUCTURE OF THE HUMAN PIN/LC8 DIMER WITH A BOUND PEPTIDE
Descriptor:PROTEIN INHIBITOR OF NEURONAL NITRIC OXIDE SYNTHASE, Nitric oxide synthase, brain
Authors:Liang, J., Guo, W., Jaffery, S., Snyder, S., Clardy, J.
Deposit date:1999-05-06
Release date:2000-02-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of the PIN/LC8 dimer with a bound peptide.
Nat.Struct.Biol., 6, 1999
1NSG
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THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-RAPAMYCIN COMPLEX INTERACTING WITH HUMAN FRAP
Descriptor:FK506-BINDING PROTEIN, FKBP-RAPAMYCIN ASSOCIATED PROTEIN (FRAP), C49-METHYL RAPAMYCIN
Authors:Liang, J., Choi, J., Clardy, J.
Deposit date:1997-07-01
Release date:1998-03-18
Last modified:2013-09-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution.
Acta Crystallogr.,Sect.D, 55, 1999
1PBK
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HOMOLOGOUS DOMAIN OF HUMAN FKBP25
Descriptor:FKBP25, RAPAMYCIN IMMUNOSUPPRESSANT DRUG
Authors:Liang, J., Hung, D.T., Schreiber, S.L., Clardy, J.
Deposit date:1995-09-01
Release date:1996-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of the human 25 kDa FK506 binding protein complexed with rapamycin.
J.Am.Chem.Soc., 118, 1996
1PHT
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PHOSPHATIDYLINOSITOL 3-KINASE P85-ALPHA SUBUNIT SH3 DOMAIN, RESIDUES 1-85
Descriptor:PHOSPHATIDYLINOSITOL 3-KINASE P85-ALPHA SUBUNIT
Authors:Liang, J., Chen, J.K., Schreiber, S.L., Clardy, J.
Deposit date:1995-08-17
Release date:1995-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of P13K SH3 domain at 20 angstroms resolution.
J.Mol.Biol., 257, 1996
2FAP
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THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-(C16)-ETHOXY RAPAMYCIN COMPLEX INTERACTING WITH HUMA
Descriptor:FK506-BINDING PROTEIN, FRAP, C49-METHYL RAPAMYCIN
Authors:Liang, J., Choi, J., Clardy, J.
Deposit date:1998-09-22
Release date:1999-05-18
Last modified:2013-09-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution.
Acta Crystallogr.,Sect.D, 55, 1999
3FAP
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ATOMIC STRUCTURES OF THE RAPAMYCIN ANALOGS IN COMPLEX WITH BOTH HUMAN FKBP12 AND FRB DOMAIN OF FRAP
Descriptor:FK506-BINDING PROTEIN, FKBP12-RAPAMYCIN ASSOCIATED PROTEIN, C15-(R)-METHYLTHIENYL RAPAMYCIN
Authors:Liang, J., Clardy, J.
Deposit date:1999-05-06
Release date:2000-09-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution.
Acta Crystallogr.,Sect.D, 55, 1999
4FAP
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ATOMIC STRUCTURES OF THE RAPAMYCIN ANALOGS IN COMPLEX WITH BOTH HUMAN FKBP12 AND FRB DOMAIN OF FRAP
Descriptor:FK506-BINDING PROTEIN, FKBP12-RAPAMYCIN ASSOCIATED PROTEIN, C15-(R)-METHYLTHIENYL RAPAMYCIN
Authors:Liang, J., Clardy, J.
Deposit date:1999-05-06
Release date:2000-09-13
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution.
Acta Crystallogr.,Sect.D, 55, 1999
5V9P
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CRYSTAL STRUCTURE OF PYRROLIDINE AMIDE INHIBITOR [(3S)-3-(4-BROMO-1H-PYRAZOL-1-YL)PYRROLIDIN-1-YL][3-(PROPAN-2-YL)-1H-PYRAZOL-5-YL]METHANONE (COMPOUND 35) IN COMPLEX WITH KDM5A
Descriptor:Lysine-specific demethylase 5A, NICKEL (II) ION, ZINC ION, ...
Authors:Kiefer, J.R., Liang, J., Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5V9T
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CRYSTAL STRUCTURE OF SELECTIVE PYRROLIDINE AMIDE KDM5A INHIBITOR N-{(3R)-1-[3-(PROPAN-2-YL)-1H-PYRAZOLE-5-CARBONYL]PYRROLIDIN-3-YL}CYCLOPROPANECARBOXAMIDE (COMPOUND 48)
Descriptor:Lysine-specific demethylase 5A, NICKEL (II) ION, ZINC ION, ...
Authors:Kiefer, J.R., Liang, J., Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
6PET
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CRYSTAL STRUCTURE OF 8-HYDROXYCHROMENE COMPOUND 30 BOUND TO ESTROGEN RECEPTOR ALPHA
Descriptor:Estrogen receptor, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, ...
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Wang, X., Zbieg, J., Labadie, S.S., Zhang, B., Li, J., Liang, W.
Deposit date:2019-06-20
Release date:2019-07-17
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (2.203 Å)
Cite:Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
6DDT
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MOUSE BETA-MANNOSIDASE (MANBA)
Descriptor:Beta-mannosidase, CALCIUM ION, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Gytz, H., Liang, J., Liang, Y., Gorelik, A., Illes, K., Nagar, B.
Deposit date:2018-05-10
Release date:2019-01-09
Last modified:2019-04-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of mammalian beta-mannosidase provides insight into beta-mannosidosis and nystagmus.
FEBS J., 286, 2019
6DDU
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MOUSE BETA-MANNOSIDASE BOUND TO BETA-D-MANNOSE (MANBA)
Descriptor:Beta-mannosidase, CALCIUM ION, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Gytz, H., Liang, J., Liang, Y., Gorelik, A., Illes, K., Nagar, B.
Deposit date:2018-05-10
Release date:2019-01-09
Last modified:2019-04-17
Method:X-RAY DIFFRACTION (2.668 Å)
Cite:The structure of mammalian beta-mannosidase provides insight into beta-mannosidosis and nystagmus.
FEBS J., 286, 2019
6PFM
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CRYSTAL STRUCTURE OF GDC-0927 BOUND TO ESTROGEN RECEPTOR ALPHA
Descriptor:Estrogen receptor, (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Zhang, B., Wang, X., Zbieg, J.R., Labadie, S.S., Li, J., Ray, N.C., Ortwine, D.
Deposit date:2019-06-21
Release date:2019-07-17
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
1FKG
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DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor:FK506 BINDING PROTEIN, 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
Authors:Holt, D.A., Luengo, J.I., Yamashita, D.S., Oh, H.-J., Konialian, A.L., Yen, H.-K., Rozamus, L.W., Brandt, M., Bossard, M.J., Levy, M.A., Eggleston, D.S., Stout, T.J., Liang, J., Schultz, L.W., Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1FKH
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DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor:FK506 BINDING PROTEIN, 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
Authors:Holt, D.A., Luengo, J.I., Yamashita, D.S., Oh, H.-J., Konialian, A.L., Yen, H.-K., Rozamus, L.W., Brandt, M., Bossard, M.J., Levy, M.A., Eggleston, D.S., Stout, T.J., Liang, J., Schultz, L.W., Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1FKI
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DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor:FK506 BINDING PROTEIN, (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE
Authors:Holt, D.A., Luengo, J.I., Yamashita, D.S., Oh, H.-J., Konialian, A.L., Yen, H.-K., Rozamus, L.W., Brandt, M., Bossard, M.J., Levy, M.A., Eggleston, D.S., Stout, T.J., Liang, J., Schultz, L.W., Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
4NNR
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FKBP13-FK506 COMPLEX
Descriptor:Peptidyl-prolyl cis-trans isomerase FKBP2, 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
Authors:Schultz, L.W., Martin, P.K., Liang, J., Schreiber, S.L., Clardy, J.
Deposit date:2013-11-18
Release date:2014-02-05
Last modified:2019-11-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Atomic structure of the Immunophilin FKBP13-FK506 Complex: Insights into the Composite Binding Surface for Calcineurin
J.Am.Chem.Soc., 116, 1994
6JRL
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CRYSTAL STRUCTURE OF DROSOPHILA ALPHA METHYLDOPA-RESISTANT PROTEIN/3,4-DIHYDROXYPHENYLACETALDEHYDE SYNTHASE
Descriptor:3,4-dihydroxyphenylacetaldehyde synthase
Authors:Wei, S., Vavrick, C.J., Guan, H., Liao, C., Robinson, H., Liang, J., Wang, D., Han, Q., Li, J.
Deposit date:2019-04-04
Release date:2019-04-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for the bifunctional mechanism of Drosophila alpha methyldopa-resistant protein/3,4-dihydroxyphenylacetaldehyde synthase
To Be Published
6UYA
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CRYSTAL STRUCTURE OF COMPOUND 19 BOUND TO IRAK4
Descriptor:Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION
Authors:Kiefer, J.R., Bryan, M.C., Lupardus, P.J., Zarrin, A.A., Rajapaksa, N.S., Gobbi, A., Drobnick, J., Kolesnikov, A., Liang, J., Do, S.
Deposit date:2019-11-12
Release date:2019-11-20
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity
To be published
6DF6
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CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH RECEPTOR DEGRADER 16AB
Descriptor:Estrogen receptor, (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, GLYCEROL
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Zhang, B., Ortwine, D.F., Nettles, K.W., Nwachukwu, J.C.
Deposit date:2018-05-14
Release date:2019-02-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
6DFN
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CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH RECEPTOR DEGRADER 16AA
Descriptor:Estrogen receptor, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, NICKEL (II) ION, ...
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Zhang, B., Ortwine, D.F., Nettles, K.W., Nwachukwu, J.C.
Deposit date:2018-05-15
Release date:2019-02-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
1ZRR
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RESIDUAL DIPOLAR COUPLING REFINEMENT OF ACIREDUCTONE DIOXYGENASE FROM KLEBSIELLA
Descriptor:E-2/E-2' protein, NICKEL (II) ION
Authors:Pochapsky, T.C., Pochapsky, S.S., Ju, T., Hoefler, C., Liang, J.
Deposit date:2005-05-19
Release date:2005-12-06
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:A refined model for the structure of acireductone dioxygenase from Klebsiella ATCC 8724 incorporating residual dipolar couplings
J.Biomol.NMR, 34, 2006
6O3C
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CRYSTAL STRUCTURE OF ACTIVE SMOOTHENED BOUND TO SAG21K, CHOLESTEROL, AND NBSMO8
Descriptor:Smoothened homolog, NbSmo8, PHOSPHATE ION, ...
Authors:Deshpande, I.S., Liang, J., Hedeen, D., Roberts, K.J., Zhang, Y., Ha, B., Latorraca, N.R., Faust, B., Dror, R.O., Beachy, P.A., Myers, B.R., Manglik, A.
Deposit date:2019-02-26
Release date:2019-07-03
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Smoothened stimulation by membrane sterols drives Hedgehog pathway activity.
Nature, 571, 2019
4GFM
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JAK2 KINASE (JH1 DOMAIN) WITH 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Descriptor:Tyrosine-protein kinase JAK2, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
Authors:Eigenbrot, C., Ultsch, M.
Deposit date:2012-08-03
Release date:2013-06-19
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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