Author results

2YEK
  • Download 2yek
  • View 2yek
Molmil generated image of 2yek
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD2 WITH THE INHIBITOR GSK525762 (IBET)
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 2, 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, SULFATE ION
Authors:Chung, C.W.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
2YEL
  • Download 2yel
  • View 2yel
Molmil generated image of 2yel
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 WITH THE INHIBITOR GW841819X
Descriptor:HUMAN BRD4, 1,2-ETHANEDIOL, BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
Authors:Chung, C.W.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
2YEM
  • Download 2yem
  • View 2yem
Molmil generated image of 2yem
CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN BRD4 WITH THE INHIBITOR GW841819X
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
Authors:Chung, C.W.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2013-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
4A9F
  • Download 4a9f
  • View 4a9f
Molmil generated image of 4a9f
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 2, 1-methylpyrrolidin-2-one, SULFATE ION, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-01-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
4A9H
  • Download 4a9h
  • View 4a9h
Molmil generated image of 4a9h
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-METHYL-1,2,3,4-TETRAHYDROQUINOLIN-1-YL)ETHAN-1-ONE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 2, 1,2-ETHANEDIOL, (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-01-11
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
4A9I
  • Download 4a9i
  • View 4a9i
Molmil generated image of 4a9i
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-METHYL-1,2,3,4- TETRAHYDROQUINAZOLIN-2-ONE
Descriptor:BROMODOMAIN CONTAINING 2, 1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE, SULFATE ION, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-01-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
4A9J
  • Download 4a9j
  • View 4a9j
Molmil generated image of 4a9j
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(4-HYDROXYPHENYL) ACETAMIDE
Descriptor:BROMODOMAIN CONTAINING 2, 1,2-ETHANEDIOL, N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL), ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-01-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
4A9K
  • Download 4a9k
  • View 4a9k
Molmil generated image of 4a9k
BROMODOMAIN OF HUMAN CREBBP WITH N-(4-HYDROXYPHENYL)ACETAMIDE
Descriptor:CREB-BINDING PROTEIN, 1,2-ETHANEDIOL, N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL), ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-01-11
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
4A9L
  • Download 4a9l
  • View 4a9l
Molmil generated image of 4a9l
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-DIMETHYL-6-(MORPHOLINE- 4-SULFONYL)-1,2,3,4-TETRAHYDROQUINAZOLIN-2-ONE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL, 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-01-11
Last modified:2012-02-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
3ZYU
  • Download 3zyu
  • View 3zyu
Molmil generated image of 3zyu
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH I-BET151(GSK1210151A)
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL, 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE
Authors:Chung, C.W., Mirguet, O.
Deposit date:2011-08-25
Release date:2011-11-02
Last modified:2011-11-09
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Inhibition of Bet Recruitment to Chromatin as an Effective Treatment for Mll-Fusion Leukaemia.
Nature, 478, 2011
4A9O
  • Download 4a9o
  • View 4a9o
Molmil generated image of 4a9o
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ETHYL-3-METHYL-4-PHENYL-1, 2-OXAZOLE
Descriptor:BROMODOMAIN CONTAINING 2, 1,2-ETHANEDIOL, 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-02-08
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
4ALH
  • Download 4alh
  • View 4alh
Molmil generated image of 4alh
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 DIMETHYL-4-PHENYL-1,2- OXAZOLE
Descriptor:BROMODOMAIN CONTAINING 2, 1,2-ETHANEDIOL, 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2012-03-03
Release date:2012-04-11
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
5LD8
  • Download 5ld8
  • View 5ld8
Molmil generated image of 5ld8
GSK3011724A COCRYSTALLISED WITH MYCOBACTERIUM TUBERCULOSIS H37RV KASA
Descriptor:3-oxoacyl-[acyl-carrier-protein] synthase 1, SODIUM ION, ~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide, ...
Authors:Chung, C.W., Neu, M.
Deposit date:2016-06-23
Release date:2016-09-21
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Identification of KasA as the cellular target of an anti-tubercular scaffold.
Nat Commun, 7, 2016
2J94
  • Download 2j94
  • View 2j94
Molmil generated image of 2j94
CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:COAGULATION FACTOR X, 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE, CALCIUM ION
Authors:Chan, C., Borthwick, A.D., Brown, D., Campbell, M., Chaudry, L., Chung, C.W., Convery, M.A., Hamblin, J.N., Johnstone, L., Kelly, H.A., Kleanthous, S., Burns-Kurtis, C.L., Patikis, A., Patel, C., Pateman, A.J., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E., Whitworth, C., Young, R.J., Zhou, P.
Deposit date:2006-11-02
Release date:2007-03-20
Last modified:2011-07-13
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
2J95
  • Download 2j95
  • View 2j95
Molmil generated image of 2j95
CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFONAMIDE, ...
Authors:Chan, C., Borthwick, A.D., Brown, D., Campbell, M., Chaudry, L., Chung, C.W., Convery, M.A., Hamblin, J.N., Johnstone, L., Kelly, H.A., Kleanthous, S., Burns-Kurtis, C.L., Patikis, A., Patel, C., Pateman, A.J., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E., Whitworth, C., Young, R.J., Zhou, P.
Deposit date:2006-11-02
Release date:2007-03-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.01 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
2VH6
  • Download 2vh6
  • View 2vh6
Molmil generated image of 2vh6
STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA INHIBITORS: PYRROLIDIN-2-ONES WITH BIARYL P4 MOTIFS
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
Authors:Young, R.J., Borthwick, A.D., Brown, D., Burns-Kurtis, C.L., Campbell, M., Chan, C., Charbaut, M., Chung, C.W., Convery, M.A., Kelly, H.A., King, N.P., Kleanthous, S., Mason, A.M., Pateman, A.J., Patikis, A.N., Pinto, I.L., Pollard, D.R., Senger, S., Shah, G.P., Toomey, J.R., Watson, N.S., Weston, H.E.
Deposit date:2007-11-19
Release date:2008-12-16
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs.
Bioorg.Med.Chem.Lett., 18, 2008
4IR3
  • Download 4ir3
  • View 4ir3
Molmil generated image of 4ir3
CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BAZ2B IN COMPLEX WITH 1-[7-AMINO-1-(PYRIMIDIN-2-YL)INDOLIZIN-3-YL]ETHANONE (GSK2833282A)
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Chaikuad, A., Felletar, I., Chung, C.W., Drewry, D., Chen, P., Filippakopoulos, P., Fedorov, O., Krojer, T., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2016-04-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR4
  • Download 4ir4
  • View 4ir4
Molmil generated image of 4ir4
CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BAZ2B IN COMPLEX WITH 1-[7-(MORPHOLIN-4-YL)-1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHANONE (GSK2834113A)
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Felletar, I., Chung, C.W., Drewry, D., Chen, P., Filippakopoulos, P., Fedorov, O., Krojer, T., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2016-04-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR5
  • Download 4ir5
  • View 4ir5
Molmil generated image of 4ir5
CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BAZ2B IN COMPLEX WITH 1-{1-[2-(HYDROXYMETHYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2847449A)
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
Authors:Chaikuad, A., Felletar, I., Chung, C.W., Drewry, D., Chen, P., Filippakopoulos, P., Fedorov, O., Krojer, T., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2016-04-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR6
  • Download 4ir6
  • View 4ir6
Molmil generated image of 4ir6
CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BAZ2B IN COMPLEX WITH 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A)
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
Authors:Chaikuad, A., Felletar, I., Chung, C.W., Drewry, D., Chen, P., Filippakopoulos, P., Fedorov, O., Krojer, T., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2016-04-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4RVR
  • Download 4rvr
  • View 4rvr
Molmil generated image of 4rvr
CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BAZ2B IN COMPLEX WITH GSK2801
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Felletar, I., Chung, C.W., Drewry, D., Chen, P., Filippakopoulos, P., Fedorov, O., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2014-11-27
Release date:2014-12-10
Last modified:2016-03-16
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
6GZY
  • Download 6gzy
  • View 6gzy
Molmil generated image of 6gzy
HOIP-FRAGMENT5 COMPLEX
Descriptor:E3 ubiquitin-protein ligase RNF31, methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate, ZINC ION, ...
Authors:Johansson, H., Tsai, Y.C.I., Fantom, K., Chung, C.W., Martino, L., House, D., Rittinger, K.
Deposit date:2018-07-05
Release date:2019-01-30
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Fragment-Based Covalent Ligand Screening Enables Rapid Discovery of Inhibitors for the RBR E3 Ubiquitin Ligase HOIP.
J. Am. Chem. Soc., 141, 2019
1HRJ
  • Download 1hrj
  • View 1hrj
Molmil generated image of 1hrj
HUMAN RANTES, NMR, 13 STRUCTURES
Descriptor:HUMAN REGULATED UPON ACTIVATION NORMAL T-CELL EXPRESSED AND SECRETED
Authors:Chung, C., Cooke, R.M., Proudfoot, A.E.I., Wells, T.N.C.
Deposit date:1995-08-18
Release date:1996-10-14
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:The three-dimensional solution structure of RANTES.
Biochemistry, 34, 1995
2YDW
  • Download 2ydw
  • View 2ydw
Molmil generated image of 2ydw
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD2 WITH THE INHIBITOR GW841819X
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 2, BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE, SULFATE ION
Authors:Chung, C., Delves, C., Woodward, R., Mirguet, O., Nicodeme, E.
Deposit date:2011-03-24
Release date:2011-06-15
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
4A9E
  • Download 4a9e
  • View 4a9e
Molmil generated image of 4a9e
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-METHYL-1,2,3,4- TETRAHYDROQUINAZOLIN-2-ONE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 2, 3-methyl-3,4-dihydroquinazolin-2(1H)-one, 1,2-ETHANEDIOL, ...
Authors:Chung, C., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-01-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012