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3T0Q
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MOTOR DOMAIN STRUCTURE OF THE KAR3-LIKE KINESIN FROM ASHBYA GOSSYPII
Descriptor:AGR253Wp, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Duan, D., Hnatchuk, D.J., Brenner, J., Davis, D., Allingham, J.S.
Deposit date:2011-07-20
Release date:2012-04-04
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structure of the Kar3-like kinesin motor domain from the filamentous fungus Ashbya gossypii.
Proteins, 80, 2012
4AUA
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LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE 6 (CDK6)
Descriptor:CYCLIN-DEPENDENT KINASE 6, 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
Authors:Cho, Y.S., Angove, H., Brain, C., Chen, C.H.T., Cheng, R., Chopra, R., Chung, K., Congreve, M., Dagostin, C., Davis, D., Feltell, R., Giraldes, J., Hiscock, S., Kim, S., Kovats, S., Lagu, B., Lewry, K., Loo, A., Lu, Y., Luzzio, M., Maniara, W., Mcmenamin, R., Mortenson, P., Benning, R., O'Reilly, M., Rees, D., Shen, J., Smith, T., Wang, Y., Williams, G., Woolford, A., Wrona, W., Xu, M., Yang, F., Howard, S.
Deposit date:2012-05-15
Release date:2013-02-06
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
4GKP
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STRUCTURE OF THE TRUNCATED NECK AND C-TERMINAL MOTOR HOMOLOGY DOMAIN OF VIK1 FROM CANDIDA GLABRATA
Descriptor:Spindle pole body-associated protein VIK1
Authors:Duan, D., Allingham, J.S.
Deposit date:2012-08-13
Release date:2012-10-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Neck Rotation and Neck Mimic Docking in the Noncatalytic Kar3-associated Protein Vik1.
J.Biol.Chem., 287, 2012
4GKQ
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STRUCTURE OF THE NECK AND C-TERMINAL MOTOR HOMOLOGY DOMAIN OF VIK1 FROM CANDIDA GLABRATA
Descriptor:SPINDLE POLE BODY-ASSOCIATED PROTEIN VIK1
Authors:Duan, D., Allingham, J.S.
Deposit date:2012-08-13
Release date:2012-10-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Neck Rotation and Neck Mimic Docking in the Noncatalytic Kar3-associated Protein Vik1.
J.Biol.Chem., 287, 2012
4GKR
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STRUCTURE OF THE C-TERMINAL MOTOR DOMAIN OF KAR3 FROM CANDIDA GLABRATA
Descriptor:Neck and C-terminal motor domain of Kar3, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Duan, D., Allingham, J.S.
Deposit date:2012-08-13
Release date:2012-10-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Neck Rotation and Neck Mimic Docking in the Noncatalytic Kar3-associated Protein Vik1.
J.Biol.Chem., 287, 2012
4B50
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CRYSTAL STRUCTURE OF THE HIV-1 GP41 MPER-SPECIFIC LLAMA VHH 2H10
Descriptor:2H10 LLAMA VHH
Authors:Lutje Hulsik, D., Sabin, C., Macheboeuf, P., Weissenhorn, W.
Deposit date:2012-08-02
Release date:2013-03-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:A Gp41 Mper-Specific Llama Vhh Requires a Hydrophobic Cdr3 for Neutralization But not for Antigen Recognition.
Plos Pathog., 9, 2013
1W82
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P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA
Authors:Tickle, J., Jhoti, H., Cleasby, A., Devine, L.
Deposit date:2004-09-16
Release date:2005-02-08
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation
J.Med.Chem., 48, 2005
4S2S
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CRYSTAL STRUCTURE OF FAB FRAGMENT OF MONOCLONAL ANTIBODY ROAB13
Descriptor:RoAb13 Fab Heavy chain, RoAb13 Fab Light chain
Authors:Chain, B., Arnold, J., Akthar, S., Noursadeghi, M., Lapp, T., Ji, C., Naider, D., Zhang, Y., Govada, L., Saridakis, E., Chayen, N.E.
Deposit date:2015-01-22
Release date:2015-06-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Linear Epitope in the N-Terminal Domain of CCR5 and Its Interaction with Antibody.
Plos One, 10, 2015
2C1A
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STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO) ETHYL)AMIDE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
Authors:Collins, I., Caldwell, J., Fonseca, T., Donald, A., Bavetsias, V., Hunter, L.J., Garrett, M.D., Rowlands, M.G., Aherne, G.W., Davies, T.G., Berdini, V., Woodhead, S.J., Seavers, L.C.A., Wyatt, P.G., Workman, P., McDonald, E.
Deposit date:2005-09-12
Release date:2005-11-02
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
2C1B
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STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
Authors:Collins, I., Caldwell, J., Fonseca, T., Donald, A., Bavetsias, V., Hunter, L.J., Garrett, M.D., Rowlands, M.G., Aherne, G.W., Davies, T.G., Berdini, V., Woodhead, S.J., Seavers, L.C.A., Wyatt, P.G., Workman, P., McDonald, E.
Deposit date:2005-09-12
Release date:2005-11-02
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
3JQW
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CRYSTAL STRUCTURE OF CLOSTRIDIUM HISTOLYTICUM COLH COLLAGENASE COLLAGEN-BINDING DOMAIN 3 AT 2 ANGSTROM RESOLUTION IN PRESENCE OF CALCIUM
Descriptor:ColH protein, CALCIUM ION
Authors:Sakon, J., Philominathan, S.T.L., Matsushita, O., Bauer, R.
Deposit date:2009-09-08
Release date:2010-09-29
Last modified:2013-01-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Comparison of ColH and ColG Collagen-Binding Domains from Clostridium histolyticum.
J.Bacteriol., 195, 2013
3JQX
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CRYSTAL STRUCTURE OF CLOSTRIDIUM HISTOLYTICUM COLH COLLAGENASE COLLAGEN BINDING DOMAIN 3 AT 2.2 ANGSTROM RESOLUTION IN THE PRESENCE OF CALCIUM AND CADMIUM
Descriptor:ColH protein, CALCIUM ION, CADMIUM ION
Authors:Sakon, J., Philominathan, S.T.L., Bauer, R., Matsushita, O.
Deposit date:2009-09-08
Release date:2010-09-29
Last modified:2013-01-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Comparison of ColH and ColG Collagen-Binding Domains from Clostridium histolyticum.
J.Bacteriol., 195, 2013
4HPK
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CRYSTAL STRUCTURE OF CLOSTRIDIUM HISTOLYTICUM COLG COLLAGENASE COLLAGEN-BINDING DOMAIN 3B AT 1.35 ANGSTROM RESOLUTION IN PRESENCE OF CALCIUM NITRATE
Descriptor:Collagenase, CALCIUM ION, CHLORIDE ION, ...
Authors:Philominathan, S.T.L., Wilson, J.J., Bauer, R., Matsushita, O., Sakon, J.
Deposit date:2012-10-24
Release date:2012-12-12
Last modified:2013-01-16
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structural Comparison of ColH and ColG Collagen-Binding Domains from Clostridium histolyticum.
J.Bacteriol., 195, 2013
4MIA
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HEPATITIS C VIRUS POLYMERASE NS5B GENOTYPE 1B (BK) IN COMPLEX WITH RG7109 (N-{4-[6-TERT-BUTYL-5-METHOXY-8-(6-METHOXY-2-OXO-2,5-DIHYDROPYRIDIN-3-YL)QUINOLIN-3-YL]PHENYL}METHANESULFONAMIDE)
Descriptor:RNA-directed RNA polymerase, ZINC ION, N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
Authors:Harris, S.F., Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
4MIB
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HEPATITIS C VIRUS POLYMERASE NS5B GENOTYPE 1B (BK) IN COMPLEX WITH COMPOUND 48 (N-({(3S)-1-[6-TERT-BUTYL-5-METHOXY-8-(2-OXO-1,2-DIHYDROPYRIDIN-3-YL)QUINOLIN-3-YL]PYRROLIDIN-3-YL}METHYL)METHANESULFONAMIDE)
Descriptor:RNA-DIRECTED RNA POLYMERASE, DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
Authors:Harris, S.F., Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
4OT5
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 4-TERT-BUTYL-N-(3-{8-[4-(4-METHYL-PIPERAZINE-1-CARBONYL)-PHENYLAMINO]-IMIDAZO[1,2-A]PYRAZIN-6-YL}-PHENYL)-BENZAMIDE
Descriptor:Tyrosine-protein kinase BTK, 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-02-13
Release date:2014-05-14
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OT6
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 4-METHANESULFONYL-N-(3-{8-[4-(MORPHOLINE-4-CARBONYL)-PHENYLAMINO]-IMIDAZO[1,2-A]PYRAZIN-6-YL}-PHENYL)-BENZAMIDE
Descriptor:Tyrosine-protein kinase BTK, 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-02-13
Release date:2014-05-14
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OTQ
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 1-[5-[3-(7-TERT-BUTYL-4-OXO-QUINAZOLIN-3-YL)-2-METHYL-PHENYL]-1-METHYL-2-OXO-3-PYRIDYL]-3-METHYL-UREA
Descriptor:Tyrosine-protein kinase BTK, 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-02-14
Release date:2014-05-14
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OTR
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-CYCLOPROPYL-2-[3-[5-[[5-(4-ETHYLPIPERAZIN-1-YL)-2-PYRIDYL]AMINO]-1-METHYL-6-OXO-3-PYRIDYL]-2-(HYDROXYMETHYL)PHENYL]-8-FLUORO-ISOQUINOLIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-02-14
Release date:2014-05-14
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4RFY
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(DIMETHYLAMINO)-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-3,4-DIHYDROISOQUINOLIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
4RFZ
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(DIMETHYLAMINO)-8-FLUORO-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]ISOQUINOLIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
4RG0
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-[8-FLUORO-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(4-METHYLPIPERAZIN-1-YL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-1-OXO-3,4-DIHYDROISOQUINOLIN-6-YL]-2-METHYL-PROPANENITRILE
Descriptor:Tyrosine-protein kinase BTK, 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015