Author results

5IJ7
  • Download 5ij7
  • View 5ij7
Molmil generated image of 5ij7
STRUCTURE OF HS/ACPRC2 IN COMPLEX WITH A PYRIDONE INHIBITOR
Descriptor:Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, Polycomb protein SUZ12, ...
Authors:Gajiwala, K.S., Brooun, A., Deng, Y.-L., Liu, W.
Deposit date:2016-03-01
Release date:2016-05-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.
Nat Commun, 7, 2016
5IJ8
  • Download 5ij8
  • View 5ij8
Molmil generated image of 5ij8
STRUCTURE OF THE PRIMARY ONCOGENIC MUTANT Y641N HS/ACPRC2 IN COMPLEX WITH A PYRIDONE INHIBITOR
Descriptor:Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, Polycomb protein SUZ12, ...
Authors:Gajiwala, K.S., Brooun, A., Deng, Y.-L., Liu, W.
Deposit date:2016-03-01
Release date:2016-05-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.
Nat Commun, 7, 2016
4CCB
  • Download 4ccb
  • View 4ccb
Molmil generated image of 4ccb
STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 3-((R)-1-(5-FLUORO-2-(2H-1,2,3-TRIAZOL-2-YL)PHENYL)ETHOXY)-5-(5-METHYL-1H- PYRAZOL-4-YL)PYRIDIN-2-AMINE
Descriptor:ALK TYROSINE KINASE RECEPTOR, 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2013-10-21
Release date:2014-01-29
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CCU
  • Download 4ccu
  • View 4ccu
Molmil generated image of 4ccu
STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 2-(5-(6-AMINO-5-((R)-1-(5-FLUORO-2-(2H-1,2,3-TRIAZOL-2-YL)PHENYL)ETHOXY) PYRIDIN-3-YL)-4-METHYLTHIAZOL-2-YL)PROPAN-2-OL
Descriptor:ALK TYROSINE KINASE RECEPTOR, 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2013-10-28
Release date:2014-01-29
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CD0
  • Download 4cd0
  • View 4cd0
Molmil generated image of 4cd0
STRUCTURE OF L1196M MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH 2-(5-(6-AMINO-5-((R)-1-(5-FLUORO-2-(2H-1,2,3-TRIAZOL-2- YL)PHENYL)ETHOXY)PYRIDIN-3-YL)-4-METHYLTHIAZOL-2-YL)PROPANE-1,2-DIOL
Descriptor:ALK TYROSINE KINASE RECEPTOR, (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2013-10-29
Release date:2014-01-29
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4UXL
  • Download 4uxl
  • View 4uxl
Molmil generated image of 4uxl
STRUCTURE OF HUMAN ROS1 KINASE DOMAIN IN COMPLEX WITH PF-06463922
Descriptor:PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS, (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2014-08-25
Release date:2015-03-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Pf-06463922 is a Potent and Selective Next-Generation Ros1/Alk Inhibitor Capable of Blocking Crizotinib-Resistant Ros1 Mutations.
Proc.Natl.Acad.Sci.USA, 112, 2015
3ZBF
  • Download 3zbf
  • View 3zbf
Molmil generated image of 3zbf
STRUCTURE OF HUMAN ROS1 KINASE DOMAIN IN COMPLEX WITH CRIZOTINIB
Descriptor:PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2012-11-08
Release date:2013-06-12
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Acquired Resistance to Crizotinib from a Mutation in Cd74-Ros1
N.Engl.J.Med., 368, 2013
5A9U
  • Download 5a9u
  • View 5a9u
Molmil generated image of 5a9u
STRUCTURE OF C1156Y MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH PF-06463922 ((10R)-7-AMINO-12-FLUORO-2,10,16-TRIMETHYL- 15-OXO-10,15,16,17-TETRAHYDRO-2H-8,4-(METHENO)PYRAZOLO(4,3-H)(2,5,11) BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE).
Descriptor:ALK TYROSINE KINASE RECEPTOR, (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Authors:McTigue, M., Deng, Y.-L., Liu, W., Brooun, A., Stewart, A.
Deposit date:2015-07-22
Release date:2016-06-08
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AA8
  • Download 5aa8
  • View 5aa8
Molmil generated image of 5aa8
STRUCTURE OF C1156Y,L1198F MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH PF-06463922 ((10R)-7-AMINO-12-FLUORO-2,10,16-TRIMETHYL- 15-OXO-10,15,16,17-TETRAHYDRO-2H-8,4-(METHENO)PYRAZOLO(4,3-H)(2,5,11) BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE).
Descriptor:ALK TYROSINE KINASE RECEPTOR, (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Authors:McTigue, M., Deng, Y.-L., Liu, W., Brooun, A., Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AA9
  • Download 5aa9
  • View 5aa9
Molmil generated image of 5aa9
STRUCTURE OF L1198F MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH PF-06463922 ((10R)-7-AMINO-12-FLUORO-2,10,16-TRIMETHYL- 15-OXO-10,15,16,17-TETRAHYDRO-2H-8,4-(METHENO)PYRAZOLO(4,3-H)(2,5,11) BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE).
Descriptor:ALK TYROSINE KINASE RECEPTOR, (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Authors:McTigue, M., Deng, Y.-L., Liu, W., Brooun, A., Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AAA
  • Download 5aaa
  • View 5aaa
Molmil generated image of 5aaa
STRUCTURE OF L1198F MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB
Descriptor:ALK TYROSINE KINASE RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AAB
  • Download 5aab
  • View 5aab
Molmil generated image of 5aab
STRUCTURE OF C1156Y,L1198F MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB
Descriptor:ALK TYROSINE KINASE RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AAC
  • Download 5aac
  • View 5aac
Molmil generated image of 5aac
STRUCTURE OF C1156Y MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB
Descriptor:ALK TYROSINE KINASE RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
1P31
  • Download 1p31
  • View 1p31
Molmil generated image of 1p31
CRYSTAL STRUCTURE OF UDP-N-ACETYLMURAMIC ACID:L-ALANINE LIGASE (MURC) FROM HAEMOPHILUS INFLUENZAE
Descriptor:UDP-N-acetylmuramate--alanine ligase, MAGNESIUM ION, URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID
Authors:Mol, C.D., Brooun, A., Dougan, D.R., Hilgers, M.T., Tari, L.W., Wijnands, R.A., Knuth, M.W., McRee, D.E., Swanson, R.V.
Deposit date:2003-04-16
Release date:2003-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structures of Active Fully Assembled Substrate- and Product-Bound Complexes of UDP-N-Acetylmuramic Acid:L-Alanine Ligase (MurC) from Haemophilus influenzae.
J.Bacteriol., 185, 2003
1P3D
  • Download 1p3d
  • View 1p3d
Molmil generated image of 1p3d
CRYSTAL STRUCTURE OF UDP-N-ACETYLMURAMIC ACID:L-ALANINE LIGASE (MURC) IN COMPLEX WITH UMA AND ANP.
Descriptor:UDP-N-acetylmuramate--alanine ligase, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE, ...
Authors:Mol, C.D., Brooun, A., Dougan, D.R., Hilgers, M.T., Tari, L.W., Wijnands, R.A., Knuth, M.W., McRee, D.E., Swanson, R.V.
Deposit date:2003-04-17
Release date:2003-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structures of Active Fully Assembled Substrate- and Product-Bound Complexes of UDP-N-Acetylmuramic Acid:L-Alanine Ligase (MurC) from Haemophilus influenzae.
J.Bacteriol., 185, 2003
1P74
  • Download 1p74
  • View 1p74
Molmil generated image of 1p74
CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE (AROE) FROM HAEMOPHILUS INFLUENZAE
Descriptor:Shikimate 5-dehydrogenase
Authors:Ye, S., von Delft, F., Brooun, A., Knuth, M.W., Swanson, R.V., McRee, D.E.
Deposit date:2003-04-30
Release date:2003-08-12
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The crystal structure of shikimate dehydrogenase (AroE) reveals a unique NADPH binding mode
J.Bacteriol., 185, 2003
1P77
  • Download 1p77
  • View 1p77
Molmil generated image of 1p77
CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE (AROE) FROM HAEMOPHILUS INFLUENZAE
Descriptor:Shikimate 5-dehydrogenase, ACETATE ION, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
Authors:Ye, S., von Delft, F., Brooun, A., Knuth, M.W., Swanson, R.V., McRee, D.E.
Deposit date:2003-04-30
Release date:2003-08-12
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The crystal structure of shikimate dehydrogenase (AroE) reveals a unique NADPH binding mode
J.Bacteriol., 185, 2003
1RQI
  • Download 1rqi
  • View 1rqi
Molmil generated image of 1rqi
ACTIVE CONFORMATION OF FARNESYL PYROPHOSPHATE SYNTHASE BOUND TO ISOPENTYL PYROPHOSPHATE AND DIMETHYLALLYL S-THIOLODIPHOSPHATE
Descriptor:Geranyltranstransferase, MAGNESIUM ION, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ...
Authors:Hosfield, D.J., Zhang, Y., Dougan, D.R., Brooun, A., Tari, L.W., Swanson, R.V., Finn, J.
Deposit date:2003-12-05
Release date:2004-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis
J.Biol.Chem., 279, 2004
1RQJ
  • Download 1rqj
  • View 1rqj
Molmil generated image of 1rqj
ACTIVE CONFORMATION OF FARNESYL PYROPHOSPHATE SYNTHASE BOUND TO ISOPENTYL PYROPHOSPHATE AND RISEDRONATE
Descriptor:Geranyltranstransferase, MAGNESIUM ION, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ...
Authors:Hosfield, D.J., Zhang, Y., Dougan, D.R., Brooun, A., Tari, L.W., Swanson, R.V., Finn, J.
Deposit date:2003-12-05
Release date:2004-03-02
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis
J.Biol.Chem., 279, 2004
1RTR
  • Download 1rtr
  • View 1rtr
Molmil generated image of 1rtr
CRYSTAL STRUCTURE OF S. AUREUS FARNESYL PYROPHOSPHATE SYNTHASE
Descriptor:geranyltranstransferase
Authors:Hosfield, D.J., Zhang, Y., Dougan, D.R., Brooun, A., Tari, L.W., Swanson, R.V., Finn, J.
Deposit date:2003-12-10
Release date:2004-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis
J.Mol.Biol., 279, 2004
2FYG
  • Download 2fyg
  • View 2fyg
Molmil generated image of 2fyg
CRYSTAL STRUCTURE OF NSP10 FROM SARS CORONAVIRUS
Descriptor:Replicase polyprotein 1ab, ZINC ION, GLYCEROL
Authors:Joseph, J.S., Saikatendu, K.S., Subramanian, V., Neuman, B.W., Brooun, A., Griffith, M., Moy, K., Yadav, M.K., Velasquez, J., Buchmeier, M.J., Stevens, R.C., Kuhn, P.
Deposit date:2006-02-07
Release date:2006-08-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of nonstructural protein 10 from the severe acute respiratory syndrome coronavirus reveals a novel fold with two zinc-binding motifs.
J.Virol., 80, 2006
2HLE
  • Download 2hle
  • View 2hle
Molmil generated image of 2hle
STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF THE EPHB4-EPHRINB2 PROTEIN PROTEIN INTERACTION AND RECEPTOR SPECIFICITY.
Descriptor:Ephrin type-B receptor 4, Ephrin-B2
Authors:Chrencik, J.E., Brooun, A., Kuhn, P., Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2006-07-06
Release date:2006-08-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural and Biophysical Characterization of the EphB4-EphrinB2 Protein-Protein Interaction and Receptor Specificity.
J.Biol.Chem., 281, 2006
2QBX
  • Download 2qbx
  • View 2qbx
Molmil generated image of 2qbx
EPHB2/SNEW ANTAGONISTIC PEPTIDE COMPLEX
Descriptor:Ephrin type-B receptor 2, antagonistic peptide, SULFATE ION
Authors:Chrencik, J.E., Brooun, A., Recht, M.I., Nicola, G., Pasquale, E.B., Kuhn, P., Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2007-06-18
Release date:2007-11-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition.
J.Biol.Chem., 282, 2007
2YFX
  • Download 2yfx
  • View 2yfx
Molmil generated image of 2yfx
STRUCTURE OF L1196M MUTANT ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB
Descriptor:TYROSINE-PROTEIN KINASE RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A.
Deposit date:2011-04-08
Release date:2011-05-04
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
2YHV
  • Download 2yhv
  • View 2yhv
Molmil generated image of 2yhv
STRUCTURE OF L1196M MUTANT ANAPLASTIC LYMPHOMA KINASE
Descriptor:ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A.
Deposit date:2011-05-06
Release date:2011-05-18
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
<123>