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3DFG
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BU of 3dfg by Molmil
Crystal Structure of RecX: A Potent Inhibitor Protein of RecA from Xanthomonas campestris
Descriptor: Regulatory protein recX
Authors:Yang, C.Y.
Deposit date:2008-06-12
Release date:2008-11-04
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of RecX: a potent regulatory protein of RecA from Xanthomonas campestris.
Proteins, 74, 2009
2FUK
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BU of 2fuk by Molmil
Crystal structure of XC6422 from Xanthomonas campestris: a member of a/b serine hydrolase without lid at 1.6 resolution
Descriptor: XC6422 protein
Authors:Yang, C.Y, Chin, K.H, Chou, C.C, Wang, A.H.J, Chou, S.H.
Deposit date:2006-01-27
Release date:2006-07-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of XC6422 from Xanthomonas campestris at 1.6 A resolution: a small serine alpha/beta-hydrolase
Acta Crystallogr.,Sect.F, 62, 2006
2GBZ
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BU of 2gbz by Molmil
The Crystal Structure of XC847 from Xanthomonas campestris: a 3-5 Oligoribonuclease of DnaQ fold family with a Novel Opposingly-Shifted Helix
Descriptor: MAGNESIUM ION, Oligoribonuclease
Authors:Chin, K.H, Yang, C.Y, Chou, C.C, Wang, A.H.J, Chou, S.H.
Deposit date:2006-03-12
Release date:2007-01-16
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystal structure of XC847 from Xanthomonas campestris: a 3'-5' oligoribonuclease of DnaQ fold family with a novel opposingly shifted helix
Proteins, 65, 2006
5TCC
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BU of 5tcc by Molmil
Complement Factor D inhibited with JH4
Descriptor: (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.37 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
5TCA
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BU of 5tca by Molmil
Complement Factor D inhibited with JH3
Descriptor: 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Complement factor D
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
2VSL
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BU of 2vsl by Molmil
Crystal Structure of XIAP BIR3 with a Bivalent Smac Mimetic
Descriptor: BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, PEPTIDE (MAA-LYS-PRO-PHE), POLYETHYLENE GLYCOL (N=34), ...
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2008-04-24
Release date:2008-09-02
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Interaction of a Cyclic, Bivalent Smac Mimetic with the X-Linked Inhibitor of Apoptosis Protein.
Biochemistry, 47, 2008
6DL2
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BU of 6dl2 by Molmil
BRD4 bromodomain 1 in complex with HYB157
Descriptor: 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2018-05-31
Release date:2019-04-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression.
J. Med. Chem., 61, 2018
6W7F
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BU of 6w7f by Molmil
Structure of EED bound to inhibitor 5285
Descriptor: 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, GLYCEROL, Polycomb protein EED
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2020-03-19
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
6W7G
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BU of 6w7g by Molmil
Structure of EED bound to inhibitor 1056
Descriptor: 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, FORMIC ACID, Polycomb protein EED, ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2020-03-19
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
6XOM
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BU of 6xom by Molmil
DCN1 bound to 8
Descriptor: (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide, 1,2-ETHANEDIOL, Lysozyme, ...
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOL
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BU of 6xol by Molmil
DCN1 bound to DI-1548
Descriptor: Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOP
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BU of 6xop by Molmil
DCN1 bound to inhibitor 10
Descriptor: Lysozyme, DCN1-like protein 1 chimera, N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XON
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BU of 6xon by Molmil
DCN1 bound to inhibitor 9
Descriptor: (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide, Lysozyme DCN1-like protein 1 chimera
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOO
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BU of 6xoo by Molmil
DCN1 bound to DI-1859
Descriptor: Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6XOQ
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BU of 6xoq by Molmil
DCN1 covalently bound to inhibitor 4
Descriptor: (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide, Lysozyme, DCN1-like protein 1 chimera
Authors:Stuckey, J.A.
Deposit date:2020-07-07
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
6J67
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BU of 6j67 by Molmil
Crystal structure of the compound 34 in a complex with TRF2
Descriptor: 3FB-PHE-B8R-LEU-5XU-PRO, Telomeric repeat-binding factor 2
Authors:Chen, Y, Yang, Y, Lei, M.
Deposit date:2019-01-14
Release date:2019-02-13
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction.
ACS Med Chem Lett, 9, 2018
6C7Q
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BU of 6c7q by Molmil
BRD4 BD2 in complex with compound CE277
Descriptor: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2018-01-23
Release date:2018-08-01
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
6C7R
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BU of 6c7r by Molmil
BRD4 BD1 in complex with compound CF53
Descriptor: Bromodomain-containing protein 4, N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2018-01-23
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
3GGQ
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BU of 3ggq by Molmil
Dimerization of Hepatitis E Virus Capsid Protein E2s Domain is Essential for Virus-Host Interaction
Descriptor: BROMIDE ION, Capsid protein
Authors:Li, S.W, Tang, X.H, Seetharaman, J, Yang, C.Y, Gu, Y, Zhang, J, Du, H.L, Shih, J.W.K, Hew, C.L, Sivaraman, J, Xia, N.S.
Deposit date:2009-03-02
Release date:2009-08-25
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dimerization of hepatitis E virus capsid protein E2s domain is essential for virus-host interaction
Plos Pathog., 5, 2009
4KPH
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BU of 4kph by Molmil
Structure of the Fab fragment of N62, a protective monoclonal antibody to the nonreducing end of Francisella tularensis O-antigen
Descriptor: ACETATE ION, N62 heavy chain, N62 light chain
Authors:Lu, Z, Rynkiewicz, M.J, Yang, C.-Y, Madico, G, Perkins, H.M, Wang, Q, Costello, C.E, Zaia, J, Seaton, B.A, Sharon, J.
Deposit date:2013-05-13
Release date:2013-07-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:The binding sites of monoclonal antibodies to the non-reducing end of Francisella tularensis O-antigen accommodate mainly the terminal saccharide.
Immunology, 140, 2013
5UFI
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BU of 5ufi by Molmil
DCN1 bound to DI-591
Descriptor: DCN1-like protein 1, N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
Authors:Stuckey, J.
Deposit date:2017-01-04
Release date:2017-11-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:A potent small-molecule inhibitor of the DCN1-UBC12 interaction that selectively blocks cullin 3 neddylation.
Nat Commun, 8, 2017
5UOO
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BU of 5uoo by Molmil
BRD4 bromodomain 2 in complex with CD161
Descriptor: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2017-02-01
Release date:2017-05-17
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.
J. Med. Chem., 60, 2017
3RKD
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BU of 3rkd by Molmil
Hepatitis E Virus E2s domain (Genotype I) in complex with a neutralizing antibody
Descriptor: Capsid protein, Monoclonal Antibody, Heavy Chain, ...
Authors:Tang, X.H, Sivaraman, J.
Deposit date:2011-04-18
Release date:2011-06-08
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for the neutralization and genotype specificity of hepatitis E virus
Proc.Natl.Acad.Sci.USA, 108, 2011
3RKC
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BU of 3rkc by Molmil
Hepatitis E Virus Capsid Protein E2s Domain (genotype IV)
Descriptor: Capsid protein
Authors:Tang, X.H, Sivaraman, J.
Deposit date:2011-04-18
Release date:2011-06-08
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural basis for the neutralization and genotype specificity of hepatitis E virus
Proc.Natl.Acad.Sci.USA, 108, 2011
3SP7
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BU of 3sp7 by Molmil
Crystal Structure of Bcl-xL bound to BM903
Descriptor: 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ACETATE ION, Bcl-2-like protein 1, ...
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2011-07-01
Release date:2012-07-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors
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