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PDB: 175 results

7CPD
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BU of 7cpd by Molmil
Crystal structure of T2R-TTL-(+)-6-Br-JP18 complex
Descriptor: (6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Jiang, H, Luo, C.
Deposit date:2020-08-06
Release date:2021-08-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.506 Å)
Cite:Crystal structure of T2R-TTL-(+)-6-Br-JP18 complex
To Be Published
7CPQ
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BU of 7cpq by Molmil
crystal structure of T2R-TTL-(+)-6-Cl-JP18 complex
Descriptor: (6R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Jiang, H, Luo, C.
Deposit date:2020-08-07
Release date:2021-08-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.595 Å)
Cite:crystal structure of T2R-TTL-(+)-6-Cl-JP18 complex
To Be Published
6LU5
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BU of 6lu5 by Molmil
Crystal structure of BPTF-BRD with ligand DCBPin5 bound
Descriptor: 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF
Authors:Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C.
Deposit date:2020-01-25
Release date:2021-04-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.86527729 Å)
Cite:Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
6LU6
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BU of 6lu6 by Molmil
Crystal structure of BPTF-BRD with ligand DCBPin5-2 bound
Descriptor: 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF
Authors:Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C.
Deposit date:2020-01-26
Release date:2021-04-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.970063 Å)
Cite:Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
2IOI
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BU of 2ioi by Molmil
Crystal structure of the mouse p53 core domain at 1.55 A
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cellular tumor antigen p53, ZINC ION
Authors:Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R.
Deposit date:2006-10-10
Release date:2006-12-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds.
Acta Crystallogr.,Sect.D, 62, 2006
2IOM
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BU of 2iom by Molmil
Mouse p53 core domain soaked with 2-propanol
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cellular tumor antigen p53, ISOPROPYL ALCOHOL, ...
Authors:Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R.
Deposit date:2006-10-10
Release date:2006-12-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds.
ACTA CRYSTALLOGR.,SECT.D, 62, 2006
2IOO
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BU of 2ioo by Molmil
Crystal structure of the mouse p53 core domain
Descriptor: Cellular tumor antigen p53, ZINC ION
Authors:Ho, W.C, Luo, C, Zhao, K, Chai, X, Fitzgerald, M.X, Marmorstein, R.
Deposit date:2006-10-10
Release date:2006-12-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:High-resolution structure of the p53 core domain: implications for binding small-molecule stabilizing compounds.
Acta Crystallogr.,Sect.D, 62, 2006
5XAF
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BU of 5xaf by Molmil
Crystal structure of tubulin-stathmin-TTL-Compound Z1 complex
Descriptor: (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Zhang, H, Luo, C, Wang, Y.
Deposit date:2017-03-12
Release date:2017-12-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.551 Å)
Cite:Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents
Eur J Med Chem, 144, 2017
8X73
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BU of 8x73 by Molmil
Crystal structure of Peroxiredoxin I in complex with compound 19-069
Descriptor: Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate
Authors:Zhang, H, Luo, C.
Deposit date:2023-11-22
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
8X71
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BU of 8x71 by Molmil
Crystal structure of Peroxiredoxin I in complex with compound 19-064
Descriptor: Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate
Authors:Zhang, H, Luo, C.
Deposit date:2023-11-22
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
6KX2
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BU of 6kx2 by Molmil
Crystal structure of GDP bound RhoA protein
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA
Authors:Zhang, H, Luo, C.
Deposit date:2019-09-09
Release date:2020-08-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.454 Å)
Cite:Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion.
Adv Sci, 7, 2020
6KX3
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BU of 6kx3 by Molmil
Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA, prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
Authors:Zhang, H, Luo, C.
Deposit date:2019-09-09
Release date:2020-08-19
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.981 Å)
Cite:Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion.
Adv Sci, 7, 2020
3COQ
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BU of 3coq by Molmil
Structural Basis for Dimerization in DNA Recognition by Gal4
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*DAP*DCP*DCP*DGP*DGP*DAP*DGP*DGP*DAP*DCP*DAP*DGP*DTP*DCP*DCP*DTP*DCP*DCP*DGP*DG)-3'), DNA (5'-D(*DTP*DCP*DCP*DGP*DGP*DAP*DGP*DGP*DAP*DCP*DTP*DGP*DTP*DCP*DCP*DTP*DCP*DCP*DGP*DG)-3'), ...
Authors:Hong, M, Fitzgerald, M.X, Harper, S, Luo, C, Speicher, D.W.
Deposit date:2008-03-29
Release date:2008-07-01
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for dimerization in DNA recognition by gal4.
Structure, 16, 2008
6K05
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BU of 6k05 by Molmil
Crystal structure of BRD2(BD1)with ligand BY27 bound
Descriptor: (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2
Authors:Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C.
Deposit date:2019-05-05
Release date:2019-09-18
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.935 Å)
Cite:Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.
Eur.J.Med.Chem., 182, 2019
6KEG
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BU of 6keg by Molmil
BRD4 Bromodomain1 with an inhibitor
Descriptor: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one, Bromodomain-containing protein 4
Authors:Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C.
Deposit date:2019-07-04
Release date:2020-07-08
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.232 Å)
Cite:BRD4 Bromodomain1 with an inhibitor
To Be Published
6KEF
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BU of 6kef by Molmil
BRD4 Bromodomain1 with an inhibitor
Descriptor: Bromodomain-containing protein 4, N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
Authors:Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C.
Deposit date:2019-07-04
Release date:2020-07-08
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.44467545 Å)
Cite:BRD4 Bromodomain1 with an inhibitor
To Be Published
6KED
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BU of 6ked by Molmil
BRD4 Bromodomain1 with an inhibitor
Descriptor: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one, Bromodomain-containing protein 4
Authors:Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C.
Deposit date:2019-07-04
Release date:2020-07-08
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.548447 Å)
Cite:BRD4 Bromodomain1 with an inhibitor
To Be Published
6K04
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BU of 6k04 by Molmil
Crystal structure of BRD2(BD2)with ligand BY27 bound
Descriptor: (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, Bromodomain-containing protein 2
Authors:Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C.
Deposit date:2019-05-05
Release date:2019-09-18
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.251 Å)
Cite:Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.
Eur.J.Med.Chem., 182, 2019
6KEE
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BU of 6kee by Molmil
Crystal structure of BRD4 Bromodomain1 with an inhibitor
Descriptor: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one, Bromodomain-containing protein 4
Authors:Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C.
Deposit date:2019-07-04
Release date:2020-07-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.12154651 Å)
Cite:Crystal structure of BRD4 Bromodomain1 with an inhibitor
To be published
6LQX
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BU of 6lqx by Molmil
Crystal structure of the CBP bromodomain in complex with small molecule LC-CPin7
Descriptor: (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid, CREB-binding protein, SODIUM ION
Authors:Chen, Y, Zhang, F, Sun, Z, Bi, X, Luo, C.
Deposit date:2020-01-14
Release date:2021-01-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Design, synthesis and biological evaluation of novel small molecule inhibitor of the CBP bromodomain with possible anti-leukemia effects
To Be Published
3S04
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BU of 3s04 by Molmil
Crystal structure of Escherichia coli type I signal peptidase in complex with an Arylomycin Lipoglycopeptide Antibiotic
Descriptor: 14-methylhexadec-9-enoic acid, Glyco-Arylomycin, Signal peptidase I, ...
Authors:Paetzel, M, Luo, C.
Deposit date:2011-05-13
Release date:2011-10-05
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Synthesis and characterization of the arylomycin lipoglycopeptide antibiotics and the crystallographic analysis of their complex with signal peptidase.
J.Am.Chem.Soc., 133, 2011
3STA
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BU of 3sta by Molmil
Crystal structure of ClpP in tetradecameric form from Staphylococcus aureus
Descriptor: ATP-dependent Clp protease proteolytic subunit
Authors:Zhang, J, Ye, F, Lan, L, Jiang, H, Luo, C, Yang, C.-G.
Deposit date:2011-07-09
Release date:2011-09-07
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural switching of Staphylococcus aureus Clp protease: a key to understanding protease dynamics
J.Biol.Chem., 286, 2011
3ST9
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BU of 3st9 by Molmil
Crystal structure of ClpP in heptameric form from Staphylococcus aureus
Descriptor: ATP-dependent Clp protease proteolytic subunit, CALCIUM ION, GLYCEROL, ...
Authors:Zhang, J, Ye, F, Lan, L, Jiang, H, Luo, C, Yang, C.-G.
Deposit date:2011-07-09
Release date:2011-09-07
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structural switching of Staphylococcus aureus Clp protease: a key to understanding protease dynamics
J.Biol.Chem., 286, 2011
1VKG
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BU of 1vkg by Molmil
Crystal Structure of Human HDAC8 complexed with CRA-19156
Descriptor: 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE, Histone deacetylase 8, SODIUM ION, ...
Authors:Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W.
Deposit date:2004-05-13
Release date:2004-07-27
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1XUF
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BU of 1xuf by Molmil
TRYPSIN-BABIM-ZN+2, PH 8.2
Descriptor: BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC, CALCIUM ION, TRYPSIN
Authors:Katz, B.A, Clark, J.M, Finer-Moore, J.S, Jenkins, T.E, Johnson, C.R, Rose, M.J, Luong, C, Moore, W.R, Stroud, R.M.
Deposit date:1997-10-10
Release date:1998-12-16
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998

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