Author results

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
4Y6D
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FACTOR XA COMPLEX WITH GTC000101
Descriptor:Coagulation factor X, 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
Authors:Convery, M.A.
Deposit date:2015-02-12
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:TBA
To Be Published
4ZH8
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FACTOR XA COMPLEX WITH GTC000006
Descriptor:Coagulation factor X, CALCIUM ION, 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
Authors:Convery, M.A.
Deposit date:2015-04-24
Release date:2016-01-13
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Factor Xa complex with GTC000006
To Be Published
4ZHA
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FACTOR XA COMPLEX WITH GTC000102
Descriptor:Coagulation factor X, CALCIUM ION, MAGNESIUM ION, ...
Authors:Convery, M.A.
Deposit date:2015-04-24
Release date:2016-01-13
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Factor Xa complex with GTC000102
To Be Published
6HI1
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PI3 KINASE DELTA IN COMPLEX WITH 3[6(MORPHOLIN4YL)PYRIDIN2YL]PHENOL
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 3-(6-morpholin-4-ylpyridin-2-yl)phenol
Authors:Convery, M.A., Summers, D., Peace, S.
Deposit date:2018-08-29
Release date:2019-09-11
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
To be published
6HI2
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PI3 KINASE DELTA IN COMPLEX WITH 3{6[(1S,6R)3OXABICYCLO[4.1.0]HEPTAN6YL]PYRIDIN2YL}PHENOL
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol
Authors:Convery, M.A., Summers, D., Peace, S.
Deposit date:2018-08-29
Release date:2019-09-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
to be published
6HI9
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PI3 KINASE DELTA IN COMPLEX WITH 3[6(OXAN4YL)PYRIDIN2YL]PHENOL
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 3-[6-(oxan-4-yl)pyridin-2-yl]phenol
Authors:Convery, M.A., Summers, D., Peace, S.
Deposit date:2018-08-29
Release date:2019-09-11
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
To be published
6MSF
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F6 APTAMER MS2 COAT PROTEIN COMPLEX
Descriptor:RNA (5'-R(*CP*CP*AP*CP*AP*GP*UP*CP*AP*CP*UP*GP*GP*G)-3'), RNA (5'-R(*CP*AP*GP*UP*CP*AP*CP*UP*GP*G)-3'), PROTEIN (MS2 PROTEIN CAPSID)
Authors:Convery, M.A., Rowsell, S., Stonehouse, N.J., Ellington, A.D., Hirao, I., Murray, J.B., Peabody, D.S., Phillips, S.E.V., Stockley, P.G.
Deposit date:1998-01-06
Release date:1998-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of an RNA aptamer-protein complex at 2.8 A resolution.
Nat.Struct.Biol., 5, 1998
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
5J79
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THE IDENTIFICATION AND PHARMACOLOGICAL CHARACTERIZATION OF 6-(TERT-BUTYLSULFONYL)-N-(5-FLUORO-1H-INDAZOL-3-YL)QUINOLIN-4-AMINE (GSK583), A HIGHLY POTENT AND SELECTIVE INHIBITOR OF RIP2 KINASE, COMPOUND 3 COMPLEX
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, SULFATE ION
Authors:Convery, M.A., Casillas, L.N., Haile, P.A., Votta, B.J., Lakdawala, A.S.
Deposit date:2016-04-06
Release date:2016-05-18
Last modified:2016-06-08
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
5J7B
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THE IDENTIFICATION AND PHARMACOLOGICAL CHARACTERIZATION OF 6-(TERT-BUTYLSULFONYL)-N-(5-FLUORO-1H-INDAZOL-3-YL)QUINOLIN-4-AMINE (GSK583), A HIGHLY POTENT AND SELECTIVE INHIBITOR OF RIP2 KINASE, GSK583 COMPLEX
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine
Authors:Convery, M.A., Casillas, L.N., Haile, P.A., Votta, B.J., Lakdawala, A.S.
Deposit date:2016-04-06
Release date:2016-05-18
Last modified:2016-06-08
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
6HMX
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH N(4,5DIMETHYL1HPYRAZOL3YL)7METHOXY6(2METHYLPROPANE2SULFONYL)QUINOLIN4AMINE
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
Authors:Convery, M.A., Haile, P.A.
Deposit date:2018-09-13
Release date:2018-11-07
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel.
ACS Med Chem Lett, 9, 2018
6RN8
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 2(4[(1,3BENZOTHIAZOL5YL)AMINO]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)OXY)ETHYL PHOSPHATE
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION
Authors:Convery, M.A., Haile, P.A.
Deposit date:2019-05-08
Release date:2019-07-17
Last modified:2019-08-07
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6RNA
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 2({4[(1,3BENZOTHIAZOL5YL)AMINO]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL}OXY)ETHAN1OL
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
Authors:Convery, M.A., Haile, P.A.
Deposit date:2019-05-08
Release date:2019-07-17
Last modified:2019-08-07
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6SZE
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 5-AMINO-1-PHENYLPYRAZOLE-4-CARBOXAMIDE.
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 5-Amino-1-Phenylpyrazole-4-Carboxamide, CALCIUM ION
Authors:Convery, M.A., Charnley, A.K., Shewchuk, L.
Deposit date:2019-10-02
Release date:2019-10-23
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6SZJ
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RIP2 KINASE CATALYTIC DOMAIN COMPLEX WITH 5AMINO1TERTBUTYL3(3METHOXYPHENYL)1H PYRAZOLE4CARBOXAMIDE.
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide, CALCIUM ION
Authors:Convery, M.A., Charnley, A.K., Shewchuk, L.
Deposit date:2019-10-02
Release date:2019-12-04
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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
5OB5
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FAB COMPLEX WITH GROBETA. ABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION-MAKING IN ANTIBODY DRUG DISCOVERY.
Descriptor:C-X-C motif chemokine 2, fAb Heavy chain, fAb Light chain, ...
Authors:Zhao, B., Ward, P., Convery, M.A.
Deposit date:2017-06-26
Release date:2017-11-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:AbVance: increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery
To Be Published
5OBF
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FAB. ABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION-MAKING IN ANTIBODY DRUG DISCOVERY.
Descriptor:fAb Heavy chain, fAb Light chain, SULFATE ION, ...
Authors:Vicentini, G., Convery, M.A.
Deposit date:2017-06-26
Release date:2017-11-08
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:AbVance: increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery
To Be Published
5OIC
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INHA (T2A MUTANT) COMPLEXED WITH (4-((1H-PYRAZOL-1-YL)METHYL)PHENYL)METHANOL
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, [4-(pyrazol-1-ylmethyl)phenyl]methanol, ...
Authors:Convery, M.A.
Deposit date:2017-07-18
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIF
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INHA (T2A MUTANT) COMPLEXED WITH 1-BENZYL-3-METHYL-1H-PYRAZOL-5-AMINE
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 5-methyl-2-(phenylmethyl)pyrazol-3-amine
Authors:Convery, M.A.
Deposit date:2017-07-18
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIL
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INHA (T2A MUTANT) COMPLEXED WITH 1-CYCLOHEXYL-3-(PYRIDIN-3-YLMETHYL)UREA
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea, ...
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIM
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INHA (T2A MUTANT) COMPLEXED WITH ETHYL 2-METHYL-4,5,6,7-TETRAHYDROBENZO[D]THIAZOLE-6-CARBOXYLATE
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018