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Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1
Descriptor:	(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ...
Authors:	Jakob, C.G, Qiu, W.
Deposit date:	2017-11-09
Release date:	2018-07-25
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (1.65 Å)
Cite:	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018

6E99

Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor.
Descriptor:	2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:	Judge, R.A, Hobson, A.D.
Deposit date:	2018-07-31
Release date:	2018-11-14
Last modified:	2019-01-16
Method:	X-RAY DIFFRACTION (1.88 Å)
Cite:	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

6E9L

Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
Descriptor:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:	Judge, R.A, Hobson, A.D.
Deposit date:	2018-08-01
Release date:	2018-11-14
Last modified:	2019-01-16
Method:	X-RAY DIFFRACTION (2.8 Å)
Cite:	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

6E9W

Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
Descriptor:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION
Authors:	Judge, R.A, Hobson, A.D.
Deposit date:	2018-08-01
Release date:	2018-11-14
Last modified:	2024-03-13
Method:	X-RAY DIFFRACTION (2.96 Å)
Cite:	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

6ED6

Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor
Descriptor:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 2
Authors:	Judge, R.A, Hobson, A.D.
Deposit date:	2018-08-08
Release date:	2018-11-14
Last modified:	2024-03-13
Method:	X-RAY DIFFRACTION (2.86 Å)
Cite:	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

5FD6

zinc-bound manganese uptake regulator
Descriptor:	Ferric uptake regulation protein, GLYCEROL, SULFATE ION, ...
Authors:	Bellini, D, Hemmings, A.M, Walsh, M.A.
Deposit date:	2015-12-15
Release date:	2016-12-28
Last modified:	2024-05-08
Method:	X-RAY DIFFRACTION (2.48 Å)
Cite:	structure of a zinc-bound manganese uptake regulator, mur To Be Published

8DYG

IL17A homodimer bound to Compound 7
Descriptor:	(5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A
Authors:	Argiriadi, M.A, Goedken, E.R.
Deposit date:	2022-08-04
Release date:	2022-09-07
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.49 Å)
Cite:	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

8DYH

IL17A homodimer bound to Compound 6
Descriptor:	(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A
Authors:	Argiriadi, M.A, Goedken, E.R.
Deposit date:	2022-08-04
Release date:	2022-09-07
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.94 Å)
Cite:	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

8DYI

IL17A homodimer bound to Compound 5
Descriptor:	(5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A
Authors:	Argiriadi, M.A, Goedken, E.R.
Deposit date:	2022-08-04
Release date:	2022-09-07
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.28 Å)
Cite:	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

8DYF

IL17A homodimer bound to Compound 10
Descriptor:	(5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A
Authors:	Argiriadi, M.A, Goedken, E.R.
Deposit date:	2022-08-04
Release date:	2022-09-07
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.02 Å)
Cite:	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

6SNJ

Solution structure of the FUS/TLS RNA recognition motif in complex with U1 snRNA stem loop III
Descriptor:	RNA-binding protein FUS, U1 snRNA stem loop III, RNA (28-MER)
Authors:	Campagne, S, Allain, F.H.
Deposit date:	2019-08-26
Release date:	2020-10-28
Last modified:	2024-06-19
Method:	SOLUTION NMR
Cite:	Aberrant interaction of FUS with the U1 snRNA provides a molecular mechanism of FUS induced amyotrophic lateral sclerosis. Nat Commun, 11, 2020

4CNS

Crystal structure of truncated human CRMP-4
Descriptor:	1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:	Ponnusamy, R, Lohkamp, B.
Deposit date:	2014-01-24
Release date:	2014-06-18
Last modified:	2023-12-20
Method:	X-RAY DIFFRACTION (2.4 Å)
Cite:	Crystal Structure of Human Crmp-4: Correction of Intensities for Lattice-Translocation Disorder Acta Crystallogr.,Sect.D, 70, 2014

4CNT

CRYSTAL STRUCTURE OF WT HUMAN CRMP-4
Descriptor:	1,2-ETHANEDIOL, DIHYDROPYRIMIDINASE-LIKE 3, SODIUM ION
Authors:	Ponnusamy, R, Lohkamp, B.
Deposit date:	2014-01-24
Release date:	2014-06-18
Last modified:	2023-12-20
Method:	X-RAY DIFFRACTION (2.65 Å)
Cite:	Crystal Structure of Human Crmp-4: Correction of Intensities for Lattice-Translocation Disorder Acta Crystallogr.,Sect.D, 70, 2014

2M5Y

Solution Structure of the C-terminal domain of RV0431
Descriptor:	Putative tuberculin related peptide
Authors:	Huang, C, Wang, T, Li, H.
Deposit date:	2013-03-13
Release date:	2014-02-26
Last modified:	2024-05-15
Method:	SOLUTION NMR
Cite:	Genetic regulation of vesiculogenesis and immunomodulation in Mycobacterium tuberculosis. Proc.Natl.Acad.Sci.USA, 110, 2013

3OHN

Crystal structure of the FimD translocation domain
Descriptor:	Outer membrane usher protein FimD
Authors:	Wang, T, Li, H.
Deposit date:	2010-08-17
Release date:	2011-06-01
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (3.011 Å)
Cite:	Crystal structure of the FimD usher bound to its cognate FimC-FimH substrate. Nature, 474, 2011

5N0L

The structure of the cofactor binding GAF domain of the nutrient sensor CodY from Clostridium difficile
Descriptor:	GTP-sensing transcriptional pleiotropic repressor CodY, ISOLEUCINE
Authors:	Levdikov, V.M, Blagova, E.V, Wilkinson, A.J, Sonenshein, A.L.
Deposit date:	2017-02-03
Release date:	2018-02-14
Last modified:	2024-01-17
Method:	X-RAY DIFFRACTION (1.68 Å)
Cite:	Impact of CodY protein on metabolism, sporulation and virulence in Clostridioides difficile ribotype 027. Plos One, 14, 2019

4GOH

Structure of the substrate-free HmuO, HO from Corynebacterium diphtheriae
Descriptor:	GLYCEROL, Heme oxygenase, SODIUM ION
Authors:	Unno, M, Ikeda-Saito, M.
Deposit date:	2012-08-20
Release date:	2013-08-21
Last modified:	2024-03-20
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Crystal Structure of the Substrate-Free and the Product-Bound forms of HmuO, a Heme Oxygenase from Corynebacterium diphtheriae To be Published

4GPF

Structure of the Fe3+-biliverdin-HmuO, heme oxygenase from Corynebacterium diphtheriae (data set III)
Descriptor:	BILIVERDINE IX ALPHA, FE (III) ION, Heme oxygenase, ...
Authors:	Unno, M, Ikeda-Saito, M.
Deposit date:	2012-08-20
Release date:	2013-08-21
Last modified:	2024-03-20
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Crystal Structure of the Substrate-Free and the Product-Bound forms of HmuO, a Heme Oxygenase from Corynebacterium diphtheriae To be Published

4GPH

Structure of HmuO, heme oxygenase from Corynebacterium diphtheriae, in complex with the putative reaction intermediates between Fe3+-biliverdin and biliverdin (data set IV)
Descriptor:	ASCORBIC ACID, BILIVERDINE IX ALPHA, FE (III) ION, ...
Authors:	Unno, M, Ikeda-Saito, M.
Deposit date:	2012-08-21
Release date:	2013-08-21
Last modified:	2024-03-20
Method:	X-RAY DIFFRACTION (1.7 Å)
Cite:	Crystal Structures of the Substrate-Free and the Product-Bound forms of HmuO, a Heme Oxygenase from Corynebacterium diphtheriae To be Published

4GPC

Structure of the biliverdin-HmuO, heme oxygenase from Corynebacterium diphtheriae
Descriptor:	ASCORBIC ACID, BILIVERDINE IX ALPHA, Heme oxygenase, ...
Authors:	Unno, M, Ikeda-Saito, M.
Deposit date:	2012-08-20
Release date:	2013-08-21
Last modified:	2024-03-20
Method:	X-RAY DIFFRACTION (1.85 Å)
Cite:	Crystal Structures of the Substrate-Free and the Product-Bound forms of HmuO, a Heme Oxygenase from Corynebacterium diphtheriae To be Published

5UPF

Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53
Descriptor:	5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:	Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:	2017-02-02
Release date:	2017-06-28
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (1.69 Å)
Cite:	SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT). Bioorg. Med. Chem. Lett., 27, 2017

5UPE

Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5
Descriptor:	N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:	Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:	2017-02-02
Release date:	2017-06-28
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (1.93 Å)
Cite:	SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT). Bioorg. Med. Chem. Lett., 27, 2017

5VHB

Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor
Descriptor:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:	Judge, R.A.
Deposit date:	2017-04-12
Release date:	2018-01-31
Last modified:	2018-04-04
Method:	X-RAY DIFFRACTION (1.61 Å)
Cite:	Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate. Chembiochem, 19, 2018

5VIB

Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors
Descriptor:	3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:	Judge, R.A.
Deposit date:	2017-04-14
Release date:	2018-01-31
Last modified:	2018-04-04
Method:	X-RAY DIFFRACTION (2.37 Å)
Cite:	Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate. Chembiochem, 19, 2018

5VI9

Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors
Descriptor:	N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:	Judge, R.A.
Deposit date:	2017-04-14
Release date:	2018-01-31
Last modified:	2018-04-04
Method:	X-RAY DIFFRACTION (1.95 Å)
Cite:	Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate. Chembiochem, 19, 2018

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