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2VH0
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STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA INHIBITORS:BIARYL PYRROLIDIN-2-ONES INCORPORATING BASIC HETEROCYCLIC MOTIFS
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, CALCIUM ION, ...
Authors:Young, R.J., Borthwick, A.D., Brown, D., Burns-Kurtis, C.L., Campbell, M., Chan, C., Charbaut, M., Convery, M.A., Diallo, H., Hortense, E., Irving, W.R., Kelly, H.A., King, N.P., Kleanthous, S., Mason, A.M., Pateman, A.J., Patikis, A., Pinto, I.L., Pollard, D.R., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E., Zhou, P.
Deposit date:2007-11-16
Release date:2008-11-25
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure and property based design of factor Xa inhibitors: biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs.
Bioorg. Med. Chem. Lett., 18, 2008
2VH6
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STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA INHIBITORS: PYRROLIDIN-2-ONES WITH BIARYL P4 MOTIFS
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
Authors:Young, R.J., Borthwick, A.D., Brown, D., Burns-Kurtis, C.L., Campbell, M., Chan, C., Charbaut, M., Chung, C.W., Convery, M.A., Kelly, H.A., King, N.P., Kleanthous, S., Mason, A.M., Pateman, A.J., Patikis, A.N., Pinto, I.L., Pollard, D.R., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E.
Deposit date:2007-11-19
Release date:2008-12-16
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs.
Bioorg.Med.Chem.Lett., 18, 2008
2WYG
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STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA INHIBITORS: PYRROLIDIN-2-ONES WITH MONOARYL P4 MOTIFS
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE
Authors:Kleanthous, S., Borthwick, A.D., Brown, D., Burns-Kurtis, C.L., Campbell, M., Chaudry, L., Chan, C., Clarte, M., Convery, M.A., Harling, J.D., Hortense, E., Irving, W.R., Irvine, S., Pateman, A.J., Patikis, A., Pinto, I.L., Pollard, D.R., Roethka, T.J., Senger, S., Shah, G.P., Stelman, G.J., Toomey, J.R., Watson, N.S., Whittaker, C., Zhou, P., Young, R.J.
Deposit date:2009-11-16
Release date:2010-12-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
2WYJ
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STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA INHIBITORS: PYRROLIDIN-2-ONES WITH MONOARYL P4 MOTIFS
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE
Authors:Kleanthous, S., Borthwick, A.D., Brown, D., Burns-Kurtis, C.L., Campbell, M., Chaudry, L., Chan, C., Clarte, M., Convery, M.A., Harling, J.D., Hortense, E., Irving, W.R., Irvine, S., Pateman, A.J., Patikis, A., Pinto, I.L., Pollard, D.R., Roethka, T.J., Senger, S., Shah, G.P., Stelman, G.J., Toomey, J.R., Watson, N.S., Whittaker, C., Zhou, P., Young, R.J.
Deposit date:2009-11-16
Release date:2010-12-01
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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
2J4I
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:COAGULATION FACTOR X, 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, ...
Authors:Young, R.J., Campbell, M., Borthwick, A.D., Brown, D., Chan, C., Convery, M.A., Crowe, M.C., Dayal, S., Diallo, H., Kelly, H.A., Paul King, N., Kleanthous, S., Kurtis, C.L., Mason, A.M., Mordaunt, J.E., Patel, C., Pateman, A.J., Senger, S., Shah, G.P., Smith, P.W., Watson, N.S., Weston, H.E., Zhou, P.
Deposit date:2006-08-31
Release date:2006-09-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure- and Property-Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Acyclic Alanyl Amides as P4 Motifs.
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
5FP3
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CELL PENETRANT INHIBITORS OF THE JMJD2 (KDM4) AND JARID1 (KDM5) FAMILIES OF HISTONE LYSINE DEMETHYLASES
Descriptor:HUMAN LYSINE-SPECIFIC DEMETHYLASE 6B, JMJD3, 3-(4-PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP4
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CRYSTAL STRUCTURE OF HUMAN KDM4D IN COMPLEX WITH 3-(4- PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4D, ZINC ION, FE (II) ION, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP7
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CRYSTAL STRUCTURE OF HUMAN KDM4D IN COMPLEX WITH 3-4-METHYLTHIOPHEN-2- YL METHYLAMINOPYRIDINE-4-CARBOXYLIC ACID
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4D, ZINC ION, FE (II) ION, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-11-09
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.
J. Med. Chem., 59, 2016
5FP8
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CRYSTAL STRUCTURE OF HUMAN KDM4D IN COMPLEX WITH 3-4-METHYLTHIOPHEN-2- YLMETHYLAMINOPYRIDINE-4-CARBOXYLIC ACID
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4D, ZINC ION, COBALT (II) ION, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP9
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CRYSTAL STRUCTURE OF HUMAN KDM4D IN COMPLEX WITH 3-AMINOPYRIDINE-4- CARBOXYLIC ACID
Descriptor:HUMAN LYSINE-SPECIFIC DEMETHYLASE 4D JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROTEIN 3D, JUMONJI DOMAIN-CONTAINING PROTEIN 2D, JMJD2D, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FPA
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CRYSTAL STRUCTURE OF HUMAN KDM4D IN COMPLEX WITH 3H,4H-PYRIDO-3,4-D- PYRIMIDIN-4-ONE
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4D, ZINC ION, COBALT (II) ION, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FPB
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CRYSTAL STRUCTURE OF HUMAN KDM4D IN COMPLEX WITH 2-1H-PYRAZOL-4-YLOXY- 3H,4H-PYRIDO-3,4-D-PYRIMIDIN-4-ONE
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4D, ZINC ION, COBALT (II) ION, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5TBO
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CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE BOUND WITH INHIBITOR DSM421
Descriptor:Dihydroorotate dehydrogenase (quinone), mitochondrial, 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, ...
Authors:Deng, X., Phillips, M.
Deposit date:2016-09-12
Release date:2016-09-28
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:A Triazolopyrimidine-Based Dihydroorotate Dehydrogenase Inhibitor with Improved Drug-like Properties for Treatment and Prevention of Malaria.
ACS Infect Dis, 2, 2016
4X8C
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CRYSTAL STRUCTURE OF HUMAN PEPTIDYLARGININE DEIMINASE TYPE4 (PAD4) IN COMPLEX WITH GSK147
Descriptor:Protein-arginine deiminase type-4, CALCIUM ION, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
Authors:Lewis, H.D., Bax, B.D., Chung, C.-W., Polyakova, O., Thorpe, J.
Deposit date:2014-12-10
Release date:2015-01-28
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation.
Nat.Chem.Biol., 11, 2015
4X8G
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CRYSTAL STRUCTURE OF HUMAN PEPTIDYLARGININE DEIMINASE TYPE4 (PAD4) IN COMPLEX WITH GSK199
Descriptor:Protein-arginine deiminase type-4, CALCIUM ION, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
Authors:Lewis, H.D., Bax, B.D., Chung, C.-W., Polyakova, O., Thorpe, J.
Deposit date:2014-12-10
Release date:2015-01-28
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (3.29 Å)
Cite:Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation.
Nat.Chem.Biol., 11, 2015
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
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
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