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5XI4
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BU of 5xi4 by Molmil
BRD4 bound with compound Bdi4
Descriptor: (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4
Authors:Xiong, B, Cao, D, Li, Y.
Deposit date:2017-04-25
Release date:2018-05-02
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.486 Å)
Cite:BRD4 bound with compound Bdi4
To Be Published
5XI3
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BU of 5xi3 by Molmil
BRD4 bound with compound Bdi3
Descriptor: (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4
Authors:Xiong, B, Cao, D, Li, Y.
Deposit date:2017-04-25
Release date:2018-05-02
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.674 Å)
Cite:BRD4 bound with compound Bdi3
To Be Published
5XI2
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BU of 5xi2 by Molmil
BRD4 bound with compound Bdi2
Descriptor: (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4
Authors:Xiong, B, Cao, D, Li, Y.
Deposit date:2017-04-25
Release date:2018-05-02
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.909 Å)
Cite:BRD4 bound with compound Bdi2
To Be Published
6AGX
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BU of 6agx by Molmil
The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold
Descriptor: Fibroblast growth factor receptor 2, ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
Authors:Xiong, B.
Deposit date:2018-08-15
Release date:2019-08-21
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold
To be published
6LIH
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BU of 6lih by Molmil
BRD4 BD1 bound with compound 10
Descriptor: (3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4
Authors:Xiong, B, Cao, D.
Deposit date:2019-12-11
Release date:2020-12-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.62030542 Å)
Cite:BRD4 BD1 bound with compound 10
To Be Published
6LIM
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BU of 6lim by Molmil
BRD4-BD1 bound with compound 40
Descriptor: (3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4
Authors:Xiong, B, Cao, D, Li, Y.
Deposit date:2019-12-12
Release date:2020-12-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.75909507 Å)
Cite:BRD4-BD1 bound with compound 40
To Be Published
4DTC
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BU of 4dtc by Molmil
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
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of DPP-IV with Compound C5
To be Published
4DON
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BU of 4don by Molmil
Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon
Descriptor: 3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4
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
Last modified:2024-03-20
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
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BU of 4dsa by Molmil
Crystal Structure of DPP-IV with Compound C1
Descriptor: 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide, Dipeptidyl peptidase 4
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
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal Structure of DPP-IV with Compound C1
To be Published
4DSZ
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BU of 4dsz by Molmil
Crystal Structure of DPP-IV with Compound C2
Descriptor: (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine, Dipeptidyl peptidase 4
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
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal Structure of DPP-IV with Compound C2
To be Published
6IZQ
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BU of 6izq by Molmil
PRMT4 bound with a bicyclic compound
Descriptor: (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol, Histone-arginine methyltransferase CARM1
Authors:Xiong, B, Cao, D.Y, Guo, Z.H, Li, Y.L, Li, J, Huang, X, Shen, J.K.
Deposit date:2018-12-20
Release date:2019-12-25
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.449 Å)
Cite:Design and Synthesis of Potent, Selective Inhibitors of Protein Arginine Methyltransferase 4 against Acute Myeloid Leukemia.
J.Med.Chem., 62, 2019
4QR5
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BU of 4qr5 by Molmil
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
Last modified:2024-03-20
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
4QR3
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BU of 4qr3 by Molmil
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
Last modified:2024-03-20
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
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BU of 4qr4 by Molmil
Brd4 Bromodomain 1 complex with its novel inhibitors
Descriptor: 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide, Bromodomain-containing protein 4
Authors:Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C.
Deposit date:2014-06-30
Release date:2015-07-01
Last modified:2024-03-20
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
5YOV
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BU of 5yov by Molmil
Crystal structure of BRD4-BD1 bound with hjp126
Descriptor: (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide, Bromodomain-containing protein 4
Authors:Xiong, B, Hu, J, Li, Y, Cao, D.
Deposit date:2017-10-31
Release date:2018-11-07
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.451 Å)
Cite:Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups.
Eur.J.Med.Chem., 150, 2018
4J3J
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BU of 4j3j by Molmil
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
Last modified:2023-11-08
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
6JI3
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BU of 6ji3 by Molmil
BRD4-BD1 bound with ligand 103
Descriptor: (3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4
Authors:Cao, D.Y, Li, Y.L, Du, Z.Y, Li, J, Xiong, B.
Deposit date:2019-02-20
Release date:2020-02-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:brd4-bd1 bound with ligand 103
To Be Published
6JI4
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BU of 6ji4 by Molmil
brd4-bd1 bound with ligand 138
Descriptor: (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4
Authors:Cao, D.Y, Li, Y.L, Du, Z.Y, Li, J, Xiong, B.
Deposit date:2019-02-20
Release date:2020-02-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:brd4-bd1 bound with ligand 138
To Be Published
3I0O
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BU of 3i0o by Molmil
Crystal Structure of Spectinomycin Phosphotransferase, APH(9)-Ia, in complex with ADP and Spectinomcyin
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, NICKEL (II) ION, ...
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:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
3I1A
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BU of 3i1a by Molmil
Crystal Structure of apo Spectinomycin Phosphotransferase, APH(9)-Ia
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Spectinomycin phosphotransferase, ...
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:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
3I0Q
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BU of 3i0q by Molmil
Crystal Structure of the AMP-bound complex of Spectinomycin Phosphotransferase, APH(9)-Ia
Descriptor: ADENOSINE MONOPHOSPHATE, NICKEL (II) ION, Spectinomycin phosphotransferase
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:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
2A4N
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BU of 2a4n by Molmil
Crystal structure of aminoglycoside 6'-N-acetyltransferase complexed with coenzyme A
Descriptor: COENZYME A, SULFATE ION, aac(6')-Ii
Authors:Burk, D.L, Xiong, B, Breitbach, C, Berghuis, A.M.
Deposit date:2005-06-29
Release date:2005-09-20
Last modified:2023-08-23
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
5CF0
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BU of 5cf0 by Molmil
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6
Descriptor: Heat shock protein HSP 90-alpha, N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Authors:Li, J, Shi, F, Xiong, B, He, J.H.
Deposit date:2015-07-08
Release date:2016-07-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:FS23 binds to the N-terminal domain of human Hsp90: A novel small inhibitor for Hsp90
Nucl.Sci.Tech., 26, 2015
4R3M
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BU of 4r3m by Molmil
Crystal structure of Human Hsp90 with JR9
Descriptor: Heat shock protein HSP 90-alpha, N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
Authors:Li, J, Yang, M, Ren, J, Xiong, B, He, J.
Deposit date:2014-08-16
Release date:2014-11-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Multi-substituted 8-aminoimidazo[1,2-a]pyrazines by Groebke-Blackburn-Bienayme reaction and their Hsp90 inhibitory activity.
Org.Biomol.Chem., 13, 2015
8HJE
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BU of 8hje by Molmil
Vismodegib binds to the catalytical domain of human Ubiquitin-Specific Protease 28
Descriptor: 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide, Ubiquitin carboxyl-terminal hydrolase 28
Authors:Shi, L, Wang, H, Xu, Z, Xiong, B, Zhang, N.
Deposit date:2022-11-23
Release date:2023-05-03
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure-based discovery of potent USP28 inhibitors derived from Vismodegib.
Eur.J.Med.Chem., 254, 2023

 

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