Author results

4Y71
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FACTOR XA COMPLEX WITH GTC000398
Descriptor:Coagulation factor X, CALCIUM ION, 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
Authors:Convery, M.A., Young, R.J., Senger, S., Hamblin, J.N., Chan, C., Toomey, J.R., Watson, N.S.
Deposit date:2015-02-13
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Factor Xa complex with GTC000398
To be Published
4Y7A
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FACTOR XA COMPLEX WITH GTC000422
Descriptor:Coagulation factor X, CALCIUM ION, MAGNESIUM ION, ...
Authors:Convery, M.A., Young, R.J., Senger, S., Hamblin, J.N., Chan, C., Toomey, J.R., Watson, N.S.
Deposit date:2015-02-13
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Factor Xa complex with GTC000422
to be published
4Y7B
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FACTOR XA COMPLEX WITH GTC000441
Descriptor:Coagulation factor X, CALCIUM ION, 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
Authors:Convery, M.A., Young, R.J., Senger, S., Hamblin, J.N., Chan, C., Toomey, J.R., Watson, N.S.
Deposit date:2015-02-13
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Factor Xa complex with GTC000441
to be published
2CJI
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, CALCIUM ION, ...
Authors:Watson, N.S., Campbell, M., Chan, C., Convery, M.A., Hamblin, J.N., Kelly, H.A., King, N.P., Mason, A.M., Mitchell, C., Patel, V.K., Senger, S., Shah, G.P., Weston, H.E., Whitworth, C., Young, R.J.
Deposit date:2006-04-03
Release date:2006-05-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
2J94
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:COAGULATION FACTOR X, 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE, CALCIUM ION
Authors:Chan, C., Borthwick, A.D., Brown, D., Campbell, M., Chaudry, L., Chung, C.W., Convery, M.A., Hamblin, J.N., Johnstone, L., Kelly, H.A., Kleanthous, S., Burns-Kurtis, C.L., Patikis, A., Patel, C., Pateman, A.J., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E., Whitworth, C., Young, R.J., Zhou, P.
Deposit date:2006-11-02
Release date:2007-03-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
2J95
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFONAMIDE, ...
Authors:Chan, C., Borthwick, A.D., Brown, D., Campbell, M., Chaudry, L., Chung, C.W., Convery, M.A., Hamblin, J.N., Johnstone, L., Kelly, H.A., Kleanthous, S., Burns-Kurtis, C.L., Patikis, A., Patel, C., Pateman, A.J., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E., Whitworth, C., Young, R.J., Zhou, P.
Deposit date:2006-11-02
Release date:2007-03-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
4Y76
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FACTOR XA COMPLEX WITH GTC000401
Descriptor:Coagulation factor X, CALCIUM ION, N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
Authors:Convery, M.A., Young, R.J., Senger, S., Hamblin, J.N., Chan, C., Toomey, J.R., Watson, N.S.
Deposit date:2015-02-13
Release date:2015-09-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides.
J. Med. Chem., 50, 2007
4Y79
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FACTOR XA COMPLEX WITH GTC000406
Descriptor:Coagulation factor X, CALCIUM ION, MAGNESIUM ION, ...
Authors:Convery, M.A., Young, R.J., Senger, S., Hamblin, J.N., Chan, C., Toomey, J.R., Watson, N.S.
Deposit date:2015-02-13
Release date:2015-09-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides.
J. Med. Chem., 50, 2007
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
5AE8
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CRYSTAL STRUCTURE OF MOUSE PI3 KINASE DELTA IN COMPLEX WITH GSK2269557
Descriptor:PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM, 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole
Authors:Down, K.D., Amour, A., Baldwin, I.R., Cooper, A.W.J., Deakin, A.M., Felton, L.M., Guntrip, S.B., Hardy, C., Harrison, Z.A., Jones, K.L., Jones, P., Keeling, S.E., Le, J., Livia, S., Lucas, F., Lunniss, C.J., Parr, N.J., Robinson, E., Rowland, P., Smith, S., Thomas, D.A., Vitulli, G., Washio, Y., Hamblin, N.
Deposit date:2015-08-26
Release date:2015-09-16
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
5AE9
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CRYSTAL STRUCTURE OF MOUSE PI3 KINASE DELTA IN COMPLEX WITH GSK2292767
Descriptor:PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM, N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE
Authors:Down, K.D., Amour, A., Baldwin, I.R., Cooper, A.W.J., Deakin, A.M., Felton, L.M., Guntrip, S.B., Hardy, C., Harrison, Z.A., Jones, K.L., Jones, P., Keeling, S.E., Le, J., Livia, S., Lucas, F., Lunniss, C.J., Parr, N.J., Robinson, E., Rowland, P., Smith, S., Thomas, D.A., Vitulli, G., Washio, Y., Hamblin, N.
Deposit date:2015-08-26
Release date:2015-09-16
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
3O56
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CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B IN COMPLEX WITH A 5-HETEROCYCLE PYRAZOLOPYRIDINE INHIBITOR
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4B, ZINC ION, MAGNESIUM ION, ...
Authors:Somers, D.O., Neu, M.
Deposit date:2010-07-28
Release date:2011-08-03
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
3O57
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CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B IN COMPLEX WITH A 5-HETEROCYCLE PYRAZOLOPYRIDINE INHIBITOR
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4B, ZINC ION, MAGNESIUM ION, ...
Authors:Somers, D.O., Neu, M.
Deposit date:2010-07-28
Release date:2011-08-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
6Q6Y
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PI3K DELTA IN COMPLEX WITH N(2CHLORO5PHENYLPYRIDIN3YL)BENZENESULFONAMIDE
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide
Authors:Convery, M.A., Rowland, P., Down, K., Barton, N.
Deposit date:2018-12-12
Release date:2018-12-26
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
6Q73
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PI3K DELTA IN COMPLEX WITH N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL)PYRIDIN3YL]METHANESULFONAMIDE
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide
Authors:Convery, M.A., Rowland, P., Down, K., Barton, N.
Deposit date:2018-12-12
Release date:2018-12-26
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
6Q74
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PI3K DELTA IN COMPLEX WITH 1BENZYLN[5(3,6DIHYDRO2HPYRAN4YL)2METHOXYPYRIDIN3YL]2METHYL1HIMIDAZOLE4SULFONAMIDE
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide
Authors:Convery, M.A., Rowland, P., Down, K., Barton, N.
Deposit date:2018-12-12
Release date:2018-12-26
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
2J34
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ...
Authors:Senger, S., Convery, M.A., Chan, C., Watson, N.S.
Deposit date:2006-08-18
Release date:2006-09-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2J38
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ...
Authors:Senger, S., Convery, M.A., Chan, C., Watson, N.S.
Deposit date:2006-08-18
Release date:2006-09-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006