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1S17
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BU of 1s17 by Molmil
Identification of Novel Potent Bicyclic Peptide Deformylase Inhibitors
Descriptor: 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE, GLYCEROL, NICKEL (II) ION, ...
Authors:Molteni, V, He, X, Nabakka, J, Yang, K, Kreusch, A, Gordon, P, Bursulaya, B, Ryder, N.S, Goldberg, R, He, Y.
Deposit date:2004-01-05
Release date:2004-03-30
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Identification of novel potent bicyclic peptide deformylase inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
2J14
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BU of 2j14 by Molmil
3,4,5-Trisubstituted Isoxazoles as Novel PPARdelta Agonists: Part2
Descriptor: (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID, PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR DELTA
Authors:Epple, R, Azimioara, M, Russo, R, Xie, Y, Wang, X, Cow, C, Wityak, J, Karanewsky, D, Bursulaya, B, Kreusch, A, Tuntland, T, Gerken, A, Iskandar, M, Saez, E, Seidel, H.M, Tian, S.S.
Deposit date:2006-08-08
Release date:2006-09-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:3,4,5-Trisubstituted Isoxazoles as Novel Ppardelta Agonists. Part 2
Bioorg.Med.Chem.Lett., 16, 2006
3R5L
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BU of 3r5l by Molmil
Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Deazaflavin-dependent nitroreductase
Authors:Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayyar, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H.
Deposit date:2011-03-18
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5R
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BU of 3r5r by Molmil
Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824, with co-factor F420
Descriptor: COENZYME F420, Deazaflavin-dependent nitroreductase
Authors:Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H.
Deposit date:2011-03-19
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.101 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5Z
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BU of 3r5z by Molmil
Structure of a Deazaflavin-dependent reductase from Nocardia farcinica, with co-factor F420
Descriptor: COENZYME F420, Putative uncharacterized protein, SULFATE ION
Authors:Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.503 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5W
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BU of 3r5w by Molmil
Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824, with co-factor F420
Descriptor: COENZYME F420, Deazaflavin-dependent nitroreductase
Authors:Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.786 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5P
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BU of 3r5p by Molmil
Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824
Descriptor: Deazaflavin-dependent nitroreductase, SULFATE ION
Authors:Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H.
Deposit date:2011-03-19
Release date:2012-01-18
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5Y
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BU of 3r5y by Molmil
Structure of a Deazaflavin-dependent nitroreductase from Nocardia farcinica, with co-factor F420
Descriptor: COENZYME F420, Putative uncharacterized protein
Authors:Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
6UIP
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BU of 6uip by Molmil
DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133.
Descriptor: 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:DiDonato, M, Spraggon, G.
Deposit date:2019-10-01
Release date:2020-03-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
J.Med.Chem., 63, 2020
3K5V
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BU of 3k5v by Molmil
Structure of Abl kinase in complex with imatinib and GNF-2
Descriptor: 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ...
Authors:Cowan-Jacob, S.W, Fendrich, G, Rummel, G, Strauss, A.
Deposit date:2009-10-08
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors.
Nature, 463, 2010
4Z55
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BU of 4z55 by Molmil
Anaplastic lymphoma kinase catalytic domain complexed with pyrazolopyrimidine derivative of LDK378
Descriptor: ALK tyrosine kinase receptor, GLYCEROL, N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Authors:Lee, C.C, Spraggon, G.
Deposit date:2015-04-02
Release date:2016-02-03
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5W5O
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BU of 5w5o by Molmil
Identification of potent and selective RIPK2 inhibitors for the treatment of inflammatory diseases.
Descriptor: 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine, Receptor-interacting serine/threonine-protein kinase 2
Authors:Kreusch, A, Spraggon, G.
Deposit date:2017-06-15
Release date:2017-10-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
5W5J
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BU of 5w5j by Molmil
Identification of potent and selective RIPK2 inhibitors for the treatment of inflammatory diseases
Descriptor: N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION
Authors:Kreusch, A, Spraggon, G.
Deposit date:2017-06-15
Release date:2017-10-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
6TCZ
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BU of 6tcz by Molmil
Leishmania tarentolae proteasome 20S subunit complexed with LXE408
Descriptor: Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ...
Authors:Srinivas, H.
Deposit date:2019-11-07
Release date:2020-08-26
Last modified:2020-10-21
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
6TD5
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BU of 6td5 by Molmil
Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib
Descriptor: N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ...
Authors:Srinivas, H.
Deposit date:2019-11-07
Release date:2020-08-26
Last modified:2020-10-21
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
5FEQ
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BU of 5feq by Molmil
EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE
Descriptor: Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
Authors:DiDonato, M, Spraggon, G.
Deposit date:2015-12-17
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FED
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BU of 5fed by Molmil
EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor.
Descriptor: Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M, Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FEE
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BU of 5fee by Molmil
EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor.
Descriptor: Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M, Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
7RUN
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BU of 7run by Molmil
Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor.
Descriptor: 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret
Authors:Lee, C.C, Spraggon, G.
Deposit date:2021-08-17
Release date:2022-01-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.51 Å)
Cite:Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors.
Acs Med.Chem.Lett., 12, 2021
6VHG
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BU of 6vhg by Molmil
Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor
Descriptor: 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ...
Authors:Lee, C.C, Spraggon, G.
Deposit date:2020-01-09
Release date:2020-02-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma.
Acs Med.Chem.Lett., 11, 2020
5D41
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BU of 5d41 by Molmil
EGFR kinase domain in complex with mutant selective allosteric inhibitor
Descriptor: (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
Authors:Yun, C.-H, Park, E, Eck, M.J.
Deposit date:2015-08-07
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Overcoming EGFR(T790M) and EGFR(C797S) resistance with mutant-selective allosteric inhibitors.
Nature, 534, 2016
4AE1
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BU of 4ae1 by Molmil
Crystal structure of diphtheria toxin mutant CRM197 in complex with nicotinamide
Descriptor: DIPHTHERIA TOXIN, NICOTINAMIDE
Authors:Malito, E, Spraggon, G.
Deposit date:2012-01-04
Release date:2012-03-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.078 Å)
Cite:Structural Basis for Lack of Toxicity of the Diphtheria Toxin Mutant Crm197.
Proc.Natl.Acad.Sci.USA, 109, 2012
4AE0
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BU of 4ae0 by Molmil
Crystal structure of diphtheria toxin mutant CRM197
Descriptor: DIPHTHERIA TOXIN
Authors:Malito, E, Spraggon, G.
Deposit date:2012-01-04
Release date:2012-03-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Structural Basis for Lack of Toxicity of the Diphtheria Toxin Mutant Crm197.
Proc.Natl.Acad.Sci.USA, 109, 2012
6BI2
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BU of 6bi2 by Molmil
Trastuzumab Fab D185A (Light Chain) Mutant Biotin Conjugation.
Descriptor: 1,2-ETHANEDIOL, BIOTIN, Trastuzumab Anti-HER2 Fab Heavy Chain, ...
Authors:DiDonato, M, Spraggon, G.
Deposit date:2017-10-31
Release date:2018-02-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Tuning a Protein-Labeling Reaction to Achieve Highly Site Selective Lysine Conjugation.
Chembiochem, 19, 2018
6BHZ
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BU of 6bhz by Molmil
Trastuzumab Fab D185A (Light Chain) Mutant.
Descriptor: 1,2-ETHANEDIOL, Trastuzumab Anti-HER2 Fab Heavy Chain, Trastuzumab Anti-HER2 Fab Light Chain D185A
Authors:DiDonato, M, Spraggon, G.
Deposit date:2017-10-31
Release date:2018-02-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Tuning a Protein-Labeling Reaction to Achieve Highly Site Selective Lysine Conjugation.
Chembiochem, 19, 2018

 

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