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1H9I
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BU of 1h9i by Molmil
COMPLEX OF EETI-II MUTANT WITH PORCINE TRYPSIN
Descriptor: CALCIUM ION, TRYPSIN, TRYPSIN INHIBITOR II
Authors:Kraetzner, R, Wentzel, A, Kolmar, H, Uson, I.
Deposit date:2001-03-12
Release date:2004-07-26
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of Ecballium Elaterium Trypsin Inhibitor II (Eeti-II): A Rigid Molecular Scaffold
Acta Crystallogr.,Sect.D, 61, 2005
1ZYJ
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BU of 1zyj by Molmil
Human P38 MAP Kinase in Complex with Inhibitor 1a
Descriptor: 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Karpusas, M, Michelotti, E.L, Springman, E.B.
Deposit date:2005-06-10
Release date:2005-11-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Two classes of p38alpha MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes.
Bioorg.Med.Chem.Lett., 15, 2005
1ZZ2
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BU of 1zz2 by Molmil
Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes
Descriptor: Mitogen-activated protein kinase 14, N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE, octyl beta-D-glucopyranoside
Authors:Michelotti, E.L, Moffett, K.K, Springman, E.B, Karpusas, M.
Deposit date:2005-06-13
Release date:2005-10-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Two classes of p38alpha MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes.
Bioorg.Med.Chem.Lett., 15, 2005
5HXB
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BU of 5hxb by Molmil
Cereblon in complex with DDB1, CC-885, and GSPT1
Descriptor: 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea, DNA damage-binding protein 1, Eukaryotic peptide chain release factor GTP-binding subunit ERF3A, ...
Authors:Chamberlain, P.P, Matyskiela, M, Pagarigan, B.
Deposit date:2016-01-30
Release date:2016-06-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:A novel cereblon modulator recruits GSPT1 to the CRL4(CRBN) ubiquitin ligase.
Nature, 535, 2016
3P7A
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BU of 3p7a by Molmil
p38 inhibitor-bound
Descriptor: 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Moffett, K.K, Namboodiri, H.
Deposit date:2010-10-12
Release date:2011-10-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
3P7B
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BU of 3p7b by Molmil
p38 inhibitor-bound
Descriptor: 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Moffett, K.K, Namboodiri, H.
Deposit date:2010-10-12
Release date:2011-10-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
3P79
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BU of 3p79 by Molmil
P38 inhibitor-bound
Descriptor: 1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Moffett, K.K, Namboodiri, H.
Deposit date:2010-10-12
Release date:2011-10-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
3P7C
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BU of 3p7c by Molmil
p38 inhibitor-bound
Descriptor: 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Moffett, K.K, Namboodiri, H.
Deposit date:2010-10-12
Release date:2011-10-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
3P78
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BU of 3p78 by Molmil
P38 inhibitor-bound
Descriptor: 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Moffett, K.K, Namboodiri, H.
Deposit date:2010-10-12
Release date:2011-10-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
3P5K
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BU of 3p5k by Molmil
P38 inhibitor-bound
Descriptor: 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Namboodiri, H.
Deposit date:2010-10-08
Release date:2011-11-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
8UN8
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BU of 8un8 by Molmil
Solution conformations of a 12-mer peptide bearing a natural N-hydrophobic triangle
Descriptor: ACE-LEU-ASP-ALA-ALA-LEU-LEU-ALA-ALA-ALA-LYS-ALA-TRP-NH2 peptide
Authors:Mi, T.X, Burgess, K.
Deposit date:2023-10-18
Release date:2024-06-05
Method:SOLUTION NMR
Cite:Bioinformatics leading to conveniently accessible, helix enforcing, bicyclic ASX motif mimics (BAMMs).
Nat Commun, 15, 2024
8EIP
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BU of 8eip by Molmil
Crystal structure of cyanophycin dipeptide hydrolase CphZ E251A from Acinetobacter baylyi DSM587 in complex with beta-Asp-Arg
Descriptor: (2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid, MANGANESE (II) ION, Succinylglutamate desuccinylase, ...
Authors:Sharon, I, Schmeing, T.M.
Deposit date:2022-09-15
Release date:2023-03-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Discovery of cyanophycin dipeptide hydrolase enzymes suggests widespread utility of the natural biopolymer cyanophycin.
Proc.Natl.Acad.Sci.USA, 120, 2023
8EIN
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BU of 8ein by Molmil
Crystal structure of WT cyanophycin dipeptide hydrolase CphZ from Acinetobacter baylyi DSM587
Descriptor: MANGANESE (II) ION, Succinylglutamate desuccinylase, ZINC ION
Authors:Sharon, I, Schmeing, T.M.
Deposit date:2022-09-15
Release date:2023-03-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of cyanophycin dipeptide hydrolase enzymes suggests widespread utility of the natural biopolymer cyanophycin.
Proc.Natl.Acad.Sci.USA, 120, 2023
5JSW
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BU of 5jsw by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
Descriptor: 1,2-ETHANEDIOL, 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name), CHLORIDE ION, ...
Authors:Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
5JSV
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BU of 5jsv by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
Descriptor: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
5I02
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BU of 5i02 by Molmil
tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ...
Authors:Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
Deposit date:2016-02-03
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I07
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BU of 5i07 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 1,2-ETHANEDIOL, 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
Authors:Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
Deposit date:2016-02-03
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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