Author results

6QMR
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (S)-2-(2-((3'-(1-AMINO-2-HYDROXYETHYL)-[1,1'-BIPHENYL]-3-YL)METHOXY)PHENYL)ACETIC ACID
Descriptor:Complement factor D, 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
Authors:Karki, R., Powers, J., Mainolfi, N., Anderson, K., Belanger, D., Liu, D., Jendza, K., Gelin, C.F., Solovay, C., Mac Sweeeny, A., Delgado, O., Crowley, M., Liao, S.-M., Argikar, U.A., Flohr, S., La Bonte, L.R., Lorthiois, E.L., Vulpetti, A., Cumin, F., Brown, A., Adams, C., Jaffee, B., Mogi, M.
Deposit date:2019-02-08
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6QMT
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 2-(2-(3'-(AMINOMETHYL)-[1,1'-BIPHENYL]-3-CARBOXAMIDO)PHENYL)ACETIC ACID
Descriptor:Complement factor D, 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Authors:Karki, R., Powers, J., Mainolfi, N., Anderson, K., Belanger, D., Liu, D., Jendza, K., Gelin, C.F., Solovay, C., Mac Sweeeny, A., Delgado, O., Crowley, M., Liao, S.-M., Argikar, U.A., Flohr, S., La Bonte, L.R., Lorthiois, E.L., Vulpetti, A., Cumin, F., Brown, A., Adams, C., Jaffee, B., Mogi, M.
Deposit date:2019-02-08
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6QSW
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COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR N-(2-BROMO-4-METHYLNAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-IMIDAZOL-2-AMINE.
Descriptor:Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor PKF
To Be Published
6QSX
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COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR ((2S,4S)-1-((5,7-DIMETHYL-1H-INDOL-4-YL)METHYL)-4-METHOXYPIPERIDIN-2-YL)METHANOL.
Descriptor:Complement factor B, SULFATE ION, [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol, ...
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor NVP-LNP023
To Be Published
6RAV
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COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR 4-((2S,4S)-4-ETHOXY-1-((5-METHOXY-7-METHYL-1H-INDOL-4-YL)METHYL)PIPERIDIN-2-YL)BENZOIC ACID
Descriptor:Complement factor B, SULFATE ION, 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, ...
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-04-08
Release date:2019-04-17
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
To be published
4MQ1
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THE CRYSTAL STRUCTURE OF DYRK1A WITH A BOUND PYRIDO[2,3-D]PYRIMIDINE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ...
Authors:Lukacs, C.M., Janson, C.A., Garvie, C., Liang, L.
Deposit date:2013-09-15
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4MQ2
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THE CRYSTAL STRUCTURE OF DYRK1A WITH A BOUND PYRIDO[2,3-D]PYRIMIDINE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate, PENTAETHYLENE GLYCOL, ...
Authors:Lukacs, C.M., Janson, C.A., Garvie, C., Liang, L.
Deposit date:2013-09-15
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
5FAH
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KALLIKREIN-7 IN COMPLEX WITH COMPOUND1
Descriptor:Kallikrein-7, ACETATE ION, (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-11
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBE
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2
Descriptor:Complement factor D, GLYCEROL, methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBI
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3B
Descriptor:Complement factor D, GLYCEROL, 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCK
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5
Descriptor:Complement factor D, 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, SULFATE ION
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCR
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MOUSE COMPLEMENT FACTOR D
Descriptor:Complement factor D, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ...
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5NAR
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (S)-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 2-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, SULFATE ION, (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAW
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (1R,3S,5R)-2-AZA-BICYCLO[3.1.0]HEXANE-2,3-DICARBOXYLIC ACID 2-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 3-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB6
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (2S,4S)-4-AMINO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 2-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB7
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COMPLEMENT FACTOR D
Descriptor:Complement factor D, DIMETHYL SULFOXIDE, 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NBA
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (2S,4R)-4-FLUORO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 2-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
1BTU
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PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-CARBOXYLIC ACID
Descriptor:ELASTASE, CALCIUM ION, SULFATE ION, ...
Authors:Wilmouth, R.C., Clifton, I.J., Schofield, C.J.
Deposit date:1998-09-01
Release date:1999-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Inhibition of elastase by N-sulfonylaryl beta-lactams: anatomy of a stable acyl-enzyme complex.
Biochemistry, 37, 1998
4QCL
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CRYSTAL STRUCTURE OF THE CATALYTIC CORE OF HUMAN DNA POLYMERASE ALPHA IN TERNARY COMPLEX WITH AN RNA-PRIMED DNA TEMPLATE AND DCTP
Descriptor:DNA polymerase alpha catalytic subunit, RNA PRIMER, DNA TEMPLATE, ...
Authors:Baranovskiy, A.G., Suwa, Y., Babayeva, N.D., Gu, J., Tahirov, T.H.
Deposit date:2014-05-12
Release date:2014-11-26
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Activity and fidelity of human DNA polymerase alpha depend on primer structure
J.Biol.Chem., 2018
1QNJ
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THE STRUCTURE OF NATIVE PORCINE PANCREATIC ELASTASE AT ATOMIC RESOLUTION (1.1 A)
Descriptor:ELASTASE, SODIUM ION, SULFATE ION
Authors:Wurtele, M., Hahn, M., Hilpert, K., Hohne, W.
Deposit date:1999-10-15
Release date:2000-03-31
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Atomic Resolution Structure of Native Porcine Pancreatic Elastase at 1.1 A
Acta Crystallogr.,Sect.D, 56, 2000
1E34
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PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA- TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID) PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR ONE MINUTE
Descriptor:ELASTASE, CALCIUM ION, SULFATE ION, ...
Authors:Wright, P.A., Wilmouth, R.C., Clifton, I.J., Schofield, C.J.
Deposit date:2000-06-06
Release date:2000-10-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:`Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Biochem.J., 351, 2000
1E35
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PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-TOLUENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR TWO MINUTES
Descriptor:ELASTASE, CALCIUM ION, SULFATE ION, ...
Authors:Wright, P.A., Wilmouth, R.C., Clifton, I.J., Schofield, C.J.
Deposit date:2000-06-06
Release date:2000-10-18
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:'Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Biochem.J., 351, 2000
1E36
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PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE
Descriptor:ELASTASE, CALCIUM ION, SULFATE ION, ...
Authors:Wright, P.A., Wilmouth, R.C., Clifton, I.J., Schofield, C.J.
Deposit date:2000-06-06
Release date:2000-10-18
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:'Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Biochem.J., 351, 2000
1E37
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PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR 1 MINUTE
Descriptor:ELASTASE, CALCIUM ION, SULFATE ION, ...
Authors:Wright, P.A., Wilmouth, R.C., Clifton, I.J., Schofield, C.J.
Deposit date:2000-06-06
Release date:2000-10-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:'Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Biochem.J., 351, 2000
1E38
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PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR 2 MINUTES
Descriptor:ELASTASE, CALCIUM ION, SULFATE ION, ...
Authors:Wright, P.A., Wilmouth, R.C., Clifton, I.J., Schofield, C.J.
Deposit date:2000-06-06
Release date:2000-10-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:'Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Biochem.J., 351, 2000
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