Author results

4DON
  • Download 4don
  • View 4don
Molmil generated image of 4don
BRD4 BROMODOMAIN 1 COMPLEX WITH A FRAGMENT 3,4-DIHYDRO-3-METHYL-2(1H)-QUINAZOLINON
Descriptor:Bromodomain-containing protein 4, 3-methyl-3,4-dihydroquinazolin-2(1H)-one
Authors:Xiong, B., Cao, D.Y., Chen, W.Y., Chen, T.T., Xu, Y.C., Shen, J.K.
Deposit date:2012-02-09
Release date:2013-02-13
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon
To be Published
4DSA
  • Download 4dsa
  • View 4dsa
Molmil generated image of 4dsa
CRYSTAL STRUCTURE OF DPP-IV WITH COMPOUND C1
Descriptor:Dipeptidyl peptidase 4, 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide
Authors:Xiong, B., Zhu, L.R., Chen, D.Q., Zhao, Y.L., Jiang, F., Shen, J.K.
Deposit date:2012-02-18
Release date:2013-02-27
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal Structure of DPP-IV with Compound C1
To be Published
4DSZ
  • Download 4dsz
  • View 4dsz
Molmil generated image of 4dsz
CRYSTAL STRUCTURE OF DPP-IV WITH COMPOUND C2
Descriptor:Dipeptidyl peptidase 4, (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
Authors:Xiong, B., Zhu, L.R., Chen, D.Q., Zhao, Y.L., Jiang, F., Shen, J.K.
Deposit date:2012-02-20
Release date:2013-02-27
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal Structure of DPP-IV with Compound C2
To be Published
4DTC
  • Download 4dtc
  • View 4dtc
Molmil generated image of 4dtc
CRYSTAL STRUCTURE OF DPP-IV WITH COMPOUND C5
Descriptor:Dipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide
Authors:Xiong, B., Zhu, L.R., Chen, D.Q., Zhao, Y.L., Jiang, F., Shen, J.K.
Deposit date:2012-02-21
Release date:2013-02-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of DPP-IV with Compound C5
To be Published
5XI2
  • Download 5xi2
  • View 5xi2
Molmil generated image of 5xi2
BRD4 BOUND WITH COMPOUND BDI2
Descriptor:Bromodomain-containing protein 4, (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
Authors:Xiong, B., Cao, D., Li, Y.
Deposit date:2017-04-25
Release date:2018-05-02
Method:X-RAY DIFFRACTION (1.909 Å)
Cite:BRD4 bound with compound Bdi2
To Be Published
5XI3
  • Download 5xi3
  • View 5xi3
Molmil generated image of 5xi3
BRD4 BOUND WITH COMPOUND BDI3
Descriptor:Bromodomain-containing protein 4, (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one
Authors:Xiong, B., Cao, D., Li, Y.
Deposit date:2017-04-25
Release date:2018-05-02
Method:X-RAY DIFFRACTION (1.674 Å)
Cite:BRD4 bound with compound Bdi3
To Be Published
5XI4
  • Download 5xi4
  • View 5xi4
Molmil generated image of 5xi4
BRD4 BOUND WITH COMPOUND BDI4
Descriptor:Bromodomain-containing protein 4, (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
Authors:Xiong, B., Cao, D., Li, Y.
Deposit date:2017-04-25
Release date:2018-05-02
Method:X-RAY DIFFRACTION (1.486 Å)
Cite:BRD4 bound with compound Bdi4
To Be Published
4J3J
  • Download 4j3j
  • View 4j3j
Molmil generated image of 4j3j
CRYSTAL STRUCTURE OF DPP-IV WITH COMPOUND C3
Descriptor:Dipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
Authors:Xiong, B., Zhu, L.R., Chen, D.Q., Zhao, Y.L., Jiang, F., Shen, J.K.
Deposit date:2013-02-05
Release date:2014-02-05
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors
Chemmedchem, 8, 2013
4QR3
  • Download 4qr3
  • View 4qr3
Molmil generated image of 4qr3
BRD4 BROMODOMAIN 1 COMPLEX WITH ITS NOVEL INHIBITORS
Descriptor:Bromodomain-containing protein 4, N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
Authors:Xiong, B., Cao, D.Y., Chen, T.T., Xu, Y.C.
Deposit date:2014-06-30
Release date:2015-07-01
Method:X-RAY DIFFRACTION (1.374 Å)
Cite:Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
4QR4
  • Download 4qr4
  • View 4qr4
Molmil generated image of 4qr4
BRD4 BROMODOMAIN 1 COMPLEX WITH ITS NOVEL INHIBITORS
Descriptor:Bromodomain-containing protein 4, 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
Authors:Xiong, B., Cao, D.Y., Chen, T.T., Xu, Y.C.
Deposit date:2014-06-30
Release date:2015-07-01
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
4QR5
  • Download 4qr5
  • View 4qr5
Molmil generated image of 4qr5
BRD4 BROMODOMAIN 1 COMPLEX WITH ITS NOVEL INHIBITORS
Descriptor:Bromodomain-containing protein 4, N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
Authors:Xiong, B., Cao, D.Y., Chen, T.T., Xu, Y.C.
Deposit date:2014-06-30
Release date:2015-07-01
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
2A4N
  • Download 2a4n
  • View 2a4n
Molmil generated image of 2a4n
CRYSTAL STRUCTURE OF AMINOGLYCOSIDE 6'-N-ACETYLTRANSFERASE COMPLEXED WITH COENZYME A
Descriptor:aac(6')-Ii, COENZYME A, SULFATE ION
Authors:Burk, D.L., Xiong, B., Breitbach, C., Berghuis, A.M.
Deposit date:2005-06-29
Release date:2005-09-20
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structures of aminoglycoside acetyltransferase AAC(6')-Ii in a novel crystal form: structural and normal-mode analyses.
Acta Crystallogr.,Sect.D, 61, 2005
3I0O
  • Download 3i0o
  • View 3i0o
Molmil generated image of 3i0o
CRYSTAL STRUCTURE OF SPECTINOMYCIN PHOSPHOTRANSFERASE, APH(9)-IA, IN COMPLEX WITH ADP AND SPECTINOMCYIN
Descriptor:Spectinomycin phosphotransferase, ADENOSINE-5'-DIPHOSPHATE, SPECTINOMYCIN, ...
Authors:Fong, D.H., Lemke, C.T., Hwang, J., Xiong, B., Berghuis, A.M.
Deposit date:2009-06-25
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
3I0Q
  • Download 3i0q
  • View 3i0q
Molmil generated image of 3i0q
CRYSTAL STRUCTURE OF THE AMP-BOUND COMPLEX OF SPECTINOMYCIN PHOSPHOTRANSFERASE, APH(9)-IA
Descriptor:Spectinomycin phosphotransferase, ADENOSINE MONOPHOSPHATE, NICKEL (II) ION
Authors:Berghuis, A.M., Fong, D.H., Lemke, C.T., Hwang, J.-Y., Xiong, B.
Deposit date:2009-06-25
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
3I1A
  • Download 3i1a
  • View 3i1a
Molmil generated image of 3i1a
CRYSTAL STRUCTURE OF APO SPECTINOMYCIN PHOSPHOTRANSFERASE, APH(9)-IA
Descriptor:Spectinomycin phosphotransferase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ...
Authors:Berghuis, A.M., Fong, D.H., Lemke, C.T., Hwang, J., Xiong, B.
Deposit date:2009-06-25
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
3Q2J
  • Download 3q2j
  • View 3q2j
Molmil generated image of 3q2j
CRYSTAL STRUCTURE OF 3',5"-AMINOGLYCOSIDE PHOSPHOTRANSFERASE TYPE IIIA PROTEIN KINASE INHIBITOR CKI-7 COMPLEX
Descriptor:Aminoglycoside 3'-phosphotransferase, CALCIUM ION, N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
Authors:Fong, D.H., Xiong, B., Hwang, J., Berghuis, A.M.
Deposit date:2010-12-20
Release date:2011-05-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.1501 Å)
Cite:Crystal structures of two aminoglycoside kinases bound with a eukaryotic protein kinase inhibitor.
Plos One, 6, 2011
3Q2M
  • Download 3q2m
  • View 3q2m
Molmil generated image of 3q2m
CRYSTAL STRUCTURE OF SPECTINOMYCIN PHOSPHOTRANSFERASE, APH(9)-IA, PROTEIN KINASE INHIBITOR CKI-7 COMPLEX
Descriptor:Spectinomycin phosphotransferase, N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE, NICKEL (II) ION
Authors:Berghuis, A.M., Fong, D.H., Xiong, B., Hwang, J.
Deposit date:2010-12-20
Release date:2011-05-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structures of two aminoglycoside kinases bound with a eukaryotic protein kinase inhibitor.
Plos One, 6, 2011
4HXK
  • Download 4hxk
  • View 4hxk
Molmil generated image of 4hxk
BRD4 BROMODOMAIN 1 COMPLEX WITH 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXL
  • Download 4hxl
  • View 4hxl
Molmil generated image of 4hxl
BRD4 BROMODOMAIN 1 COMPLEX WITH 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXM
  • Download 4hxm
  • View 4hxm
Molmil generated image of 4hxm
BRD4 BROMODOMAIN 1 COMPLEX WITH N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXN
  • Download 4hxn
  • View 4hxn
Molmil generated image of 4hxn
BRD4 BROMODOMAIN 1 COMPLEX WITH 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXO
  • Download 4hxo
  • View 4hxo
Molmil generated image of 4hxo
BRD4 BROMODOMAIN 1 COMPLEX WITH 3-{[(3-METHYL-1,2-OXAZOL-5-YL)METHYL]SULFANYL}[1,2,4]TRIAZOLO[4,3-A]PYRIDINE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXP
  • Download 4hxp
  • View 4hxp
Molmil generated image of 4hxp
BRD4 BROMODOMAIN 1 COMPLEX WITH 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXR
  • Download 4hxr
  • View 4hxr
Molmil generated image of 4hxr
BRD4 BROMODOMAIN 1 COMPLEX WITH N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXS
  • Download 4hxs
  • View 4hxs
Molmil generated image of 4hxs
BRD4 BROMODOMAIN 1 COMPLEX WITH N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]-1-PHENYLMETHANESULFONAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
<12>