Author results

1JYM
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CRYSTALS OF PEPTIDE DEFORMYLASE FROM PLASMODIUM FALCIPARUM WITH TEN SUBUNITS PER ASYMMETRIC UNIT REVEAL CRITICAL CHARACTERISTICS OF THE ACTIVE SITE FOR DRUG DESIGN
Descriptor:Peptide Deformylase, COBALT (II) ION
Authors:Kumar, A., Nguyen, K.T., Srivathsan, S., Ornstein, B., Turley, S., Hirsh, I., Pei, D., Hol, W.G.J.
Deposit date:2001-09-12
Release date:2002-03-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystals of peptide deformylase from Plasmodium falciparum reveal critical characteristics of the active site for drug design.
Structure, 10, 2002
1RL4
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PLASMODIUM FALCIPARUM PEPTIDE DEFORMYLASE COMPLEX WITH INHIBITOR
Descriptor:formylmethionine deformylase, COBALT (II) ION, (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID, ...
Authors:Robien, M.A., Nguyen, K.T., Kumar, A., Hirsh, I., Turley, S., Pei, D., Hol, W.G.J.
Deposit date:2003-11-24
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:An improved crystal form of Plasmodium falciparum peptide deformylase.
Protein Sci., 13, 2004
1RQC
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CRYSTALS OF PEPTIDE DEFORMYLASE FROM PLASMODIUM FALCIPARUM WITH TEN SUBUNITS PER ASYMMETRIC UNIT REVEAL CRITICAL CHARACTERISTICS OF THE ACTIVE SITE FOR DRUG DESIGN
Descriptor:formylmethionine deformylase, COBALT (II) ION
Authors:Robien, M.A., Nguyen, K.T., Kumar, A., Hirsh, I., Turley, S., Pei, D., Hol, W.G.
Deposit date:2003-12-04
Release date:2004-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:An improved crystal form of Plasmodium falciparum peptide deformylase
Protein Sci., 13, 2004
3SMR
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CRYSTAL STRUCTURE OF HUMAN WD REPEAT DOMAIN 5 WITH COMPOUND
Descriptor:WD repeat-containing protein 5, 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, 1,2-ETHANEDIOL, ...
Authors:Dong, A., Dombrovski, L., Wasney, G.A., Tempel, W., Senisterra, G., Bolshan, Y., Smil, D., Nguyen, K.T., Hajian, T., Poda, G., Al-Awar, R., Bountra, C., Weigelt, J., Edwards, A.M., Brown, P.J., Schapira, M., Arrowsmith, C.H., Vedadi, M., Wu, H., Structural Genomics Consortium (SGC)
Deposit date:2011-06-28
Release date:2011-08-31
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
3SX0
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH A BROMINATED SAH ANALOG
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name), ...
Authors:Yu, W., Tempel, W., Smil, D., Schapira, M., Li, Y., Vedadi, M., Nguyen, K.T., Wernimont, A.K., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Weigelt, J., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2011-07-14
Release date:2011-07-27
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Bromo-deaza-SAH: a potent and selective DOT1L inhibitor.
Bioorg. Med. Chem., 21, 2013
3UR4
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CRYSTAL STRUCTURE OF HUMAN WD REPEAT DOMAIN 5 WITH COMPOUND
Descriptor:WD repeat-containing protein 5, methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate, 1,2-ETHANEDIOL, ...
Authors:Dong, A., Dombrovski, L., Senisterra, G., Wernimont, A., Wasney, G.A., Allali Hassani, A., Nguyen, K.T., Smil, D., Bolshan, Y., Hajian, T., Poda, G., Chau, I., Al-Awar, R., Bountra, C., Weigelt, J., Edwards, A.M., Arrowsmith, C.H., Brown, P., Schapira, M., Vedadi, M., Wu, H., Structural Genomics Consortium (SGC)
Deposit date:2011-11-21
Release date:2011-12-14
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
4IA9
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CRYSTAL STRUCTURE OF HUMAN WD REPEAT DOMAIN 5 IN COMPLEX WITH 2-CHLORO-4-FLUORO-3-METHYL-N-[2-(4-METHYLPIPERAZIN-1-YL)-5-NITROPHENYL]BENZAMIDE
Descriptor:WD repeat-containing protein 5, 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, 1,2-ETHANEDIOL, ...
Authors:Dong, A., Dombrovski, L., Bolshan, Y., Getlik, M., Tempel, W., Kuznetsova, E., Wasney, G.A., Hajian, T., Poda, G., Nguyen, K.T., Schapira, M., Brown, P.J., Al-awar, R., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Smil, D., Vedadi, M., Wu, H., Structural Genomics Consortium (SGC)
Deposit date:2012-12-06
Release date:2012-12-26
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction.
ACS Med Chem Lett, 4, 2013
2F1G
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CATHEPSIN S IN COMPLEX WITH NON-COVALENT 2-(BENZOXAZOL-2-YLAMINO)-ACETAMIDE
Descriptor:Cathepsin S, N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE, GLYCEROL
Authors:Spraggon, G., Hornsby, M., Lesley, S.A., Tully, D.C., Harris, J.L., Karenewsky, D.S., Kulathila, R., Clark, K.
Deposit date:2005-11-14
Release date:2006-04-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: Heterocyclic P3.
Bioorg.Med.Chem.Lett., 16, 2006
3SMQ
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CRYSTAL STRUCTURE OF PROTEIN ARGININE METHYLTRANSFERASE 3
Descriptor:Protein arginine N-methyltransferase 3, 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea, CHLORIDE ION, ...
Authors:Dobrovetsky, E., Dong, A., Walker, J.R., Siarheyeva, A., Senisterra, G., Wasney, G.A., Smil, D., Bolshan, Y., Nguyen, K.T., Allali-Hassani, A., Hajian, T., Poda, G., Bountra, C., Weigelt, J., Edwards, A.M., Al-Awar, R., Brown, P.J., Schapira, M., Arrowsmith, C.H., Vedadi, M., Structural Genomics Consortium (SGC)
Deposit date:2011-06-28
Release date:2011-08-31
Last modified:2013-07-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:An allosteric inhibitor of protein arginine methyltransferase 3.
Structure, 20, 2012
3UWP
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH 5-IODOTUBERCIDIN
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, ...
Authors:Yu, W., Tempel, W., Smil, D., Schapira, M., Li, Y., Vedadi, M., Nguyen, K.T., Wernimont, A.K., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Weigelt, J., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2011-12-02
Release date:2012-03-14
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
4EQZ
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CRYSTAL STRUCTURE OF HUMAN DOT1L IN COMPLEX WITH INHIBITOR FED2
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine, ...
Authors:Wernimont, A.K., Tempel, W., Yu, W., Li, Y., Nguyen, K.T., Federation, A., Marineau, J., Qi, J., Vedadi, M., Bradner, J.E., Schapira, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2012-04-19
Release date:2012-05-02
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
4ER0
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CRYSTAL STRUCTURE OF HUMAN DOT1L IN COMPLEX WITH INHIBITOR FED1
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, ...
Authors:Wernimont, A.K., Tempel, W., Yu, W., Li, Y., Nguyen, K.T., Federation, A., Marineau, J., Qi, J., Vedadi, M., Bradner, J.E., Schapira, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2012-04-19
Release date:2012-05-02
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
4ER3
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CRYSTAL STRUCTURE OF HUMAN DOT1L IN COMPLEX WITH INHIBITOR EPZ004777
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, ...
Authors:Wernimont, A.K., Tempel, W., Yu, W., Scopton, A., Li, Y., Nguyen, K.T., Federation, A., Marineau, J., Qi, J., Vedadi, M., Bradner, J.E., Schapira, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2012-04-19
Release date:2012-05-16
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
4ER5
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CRYSTAL STRUCTURE OF HUMAN DOT1L IN COMPLEX WITH 2 MOLECULES OF EPZ004777
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, ...
Authors:Wernimont, A.K., Tempel, W., Yu, W., Scopton, A., Li, Y., Nguyen, K.T., Federation, A., Marineau, J., Qi, J., Vedadi, M., Bradner, J.E., Schapira, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2012-04-19
Release date:2012-05-16
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
4ER6
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CRYSTAL STRUCTURE OF HUMAN DOT1L IN COMPLEX WITH INHIBITOR SGC0946
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, BROMIDE ION, ...
Authors:Wernimont, A.K., Tempel, W., Yu, W., Scopton, A., Li, Y., Nguyen, K.T., Vedadi, M., Bradner, J.E., Schapira, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2012-04-19
Release date:2012-05-16
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
4ER7
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CRYSTAL STRUCTURE OF HUMAN DOT1L IN COMPLEX WITH INHIBITOR SGC0947
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, ...
Authors:Wernimont, A.K., Tempel, W., Yu, W., Scopton, A., Li, Y., Nguyen, K.T., Vedadi, M., Bradner, J.E., Schapira, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Brown, P.J., Structural Genomics Consortium (SGC)
Deposit date:2012-04-19
Release date:2012-05-16
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
1OUK
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THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH A PYRIDINYLIMIDAZOLE INHIBITOR
Descriptor:Mitogen-activated protein kinase 14, SULFATE ION, 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE
Authors:Fitzgerald, C.E., Patel, S.B., Becker, J.W., Cameron, P.M., Zaller, D., Pikounis, V.B., O'Keefe, S.J., Scapin, G.
Deposit date:2003-03-24
Release date:2003-09-02
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity
Nat.Struct.Biol., 10, 2003
2HH5
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CRYSTAL STRUCTURE OF CATHEPSIN S IN COMPLEX WITH A ZINC MEDIATED NON-COVALENT ARYLAMINOETHYL AMIDE
Descriptor:Cathepsin S, ZINC ION, CHLORIDE ION, ...
Authors:Spraggon, G., Hornsby, M., Lesley, S.A., Tully, D.C., Harris, J.L., Karenewsky, D.S.
Deposit date:2006-06-27
Release date:2006-08-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers.
Bioorg.Med.Chem.Lett., 16, 2006