Author results

1A37
  • Download 1a37
  • View 1a37
Molmil generated image of 1a37
14-3-3 PROTEIN ZETA BOUND TO PS-RAF259 PEPTIDE
Descriptor:14-3-3 PROTEIN ZETA, PS-RAF259 PEPTIDE LSQRQRST(SEP)TPNVHM
Authors:Petosa, C., Masters, S.C., Pohl, J., Wang, B., Fu, H., Liddington, R.C.
Deposit date:1998-01-28
Release date:1999-03-02
Last modified:2016-08-17
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:14-3-3zeta binds a phosphorylated Raf peptide and an unphosphorylated peptide via its conserved amphipathic groove.
J.Biol.Chem., 273, 1998
1A38
  • Download 1a38
  • View 1a38
Molmil generated image of 1a38
14-3-3 PROTEIN ZETA BOUND TO R18 PEPTIDE
Descriptor:14-3-3 PROTEIN ZETA, R18 PEPTIDE (PHCVPRDLSWLDLEANMCLP)
Authors:Petosa, C., Masters, S.C., Pohl, J., Wang, B., Fu, H., Liddington, R.C.
Deposit date:1998-01-28
Release date:1999-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:14-3-3zeta binds a phosphorylated Raf peptide and an unphosphorylated peptide via its conserved amphipathic groove.
J.Biol.Chem., 273, 1998
1A4O
  • Download 1a4o
  • View 1a4o
Molmil generated image of 1a4o
14-3-3 PROTEIN ZETA ISOFORM
Descriptor:14-3-3 PROTEIN ZETA
Authors:Liu, D., Bienkowska, J., Petosa, C., Collier, R.J., Fu, H., Liddington, R.C.
Deposit date:1998-02-01
Release date:1999-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the zeta isoform of the 14-3-3 protein.
Nature, 376, 1995
3RDH
  • Download 3rdh
  • View 3rdh
Molmil generated image of 3rdh
X-RAY INDUCED COVALENT INHIBITION OF 14-3-3
Descriptor:14-3-3 protein zeta/delta, 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid, NICKEL (II) ION
Authors:Horton, J.R., Upadhyay, A.K., Fu, H., Cheng, X.
Deposit date:2011-04-01
Release date:2011-09-28
Last modified:2011-10-12
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Discovery and structural characterization of a small molecule 14-3-3 protein-protein interaction inhibitor.
Proc.Natl.Acad.Sci.USA, 108, 2011
6DQ4
  • Download 6dq4
  • View 6dq4
Molmil generated image of 6dq4
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1
Descriptor:Linked KDM5A Jmj Domain, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.392 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ5
  • Download 6dq5
  • View 6dq5
Molmil generated image of 6dq5
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 I.E. 3-((6-(4-ACRYLOYL-1,4-DIAZEPAN-1-YL)-2-(PYRIDIN-2-YL)PYRIMIDIN-4-YL)AMINO)PROPANOIC ACID
Descriptor:Linked KDM5A Jmj Domain, N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine, MANGANESE (II) ION
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ6
  • Download 6dq6
  • View 6dq6
Molmil generated image of 6dq6
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 I.E. 3-((2-(PYRIDIN-2-YL)-6-(4-(VINYLSULFONYL)-1,4-DIAZEPAN-1-YL)PYRIMIDIN-4-YL)AMINO)PROPANOIC ACID
Descriptor:Linked KDM5A Jmj Domain, N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ8
  • Download 6dq8
  • View 6dq8
Molmil generated image of 6dq8
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 I.E. 2-((2-CHLOROPHENYL)(2-(1-METHYLPYRROLIDIN-2-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID
Descriptor:Linked KDM5A Jmj Domain, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ9
  • Download 6dq9
  • View 6dq9
Molmil generated image of 6dq9
LINKED KDM5A JMJ DOMAIN BOUND TO THE COVALENT INHIBITOR N69 I.E. [2-((3-ACRYLAMIDOPHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID]
Descriptor:Linked KDM5A Jmj Domain, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.748 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQA
  • Download 6dqa
  • View 6dqa
Molmil generated image of 6dqa
LINKED KDM5A JMJ DOMAIN BOUND TO INHIBITOR N70 I.E.[2-((3-AMINOPHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID]
Descriptor:Linked KDM5A Jmj Domain, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.888 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQB
  • Download 6dqb
  • View 6dqb
Molmil generated image of 6dqb
LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 I.E. 2-((3-(4-(DIMETHYLAMINO)BUT-2-ENAMIDO)PHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID
Descriptor:Linked KDM5A Jmj Domain, 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.791 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6BGU
  • Download 6bgu
  • View 6bgu
Molmil generated image of 6bgu
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-CHLOROPHENYL)(PROPOXY)METHYL)-1H-PYRROLO[3,2-B]PYRIDINE (COMPOUND N9)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.684 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGV
  • Download 6bgv
  • View 6bgv
Molmil generated image of 6bgv
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-CHLOROPHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)-1L2-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID (COMPOUND N40)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.592 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGW
  • Download 6bgw
  • View 6bgw
Molmil generated image of 6bgw
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-CHLOROPHENYL)(2-(4,4-DIFLUOROPIPERIDIN-1-YL)ETHOXY)METHYL)-1H-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID(COMPOUND N41)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.644 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGX
  • Download 6bgx
  • View 6bgx
Molmil generated image of 6bgx
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-CHLOROPHENYL)((4,4-DIFLUOROCYCLOHEXYL)METHOXY)METHYL)-1H-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID(COMPOUND N42)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.882 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGY
  • Download 6bgy
  • View 6bgy
Molmil generated image of 6bgy
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-CHLOROPHENYL)(2-(1-METHYLPYRROLIDIN-2-YL)ETHOXY)METHYL)-1H-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID(COMPOUND 46)
Descriptor:Lysine-specific demethylase 5A,linked KDM5A JMJ domain, 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGZ
  • Download 6bgz
  • View 6bgz
Molmil generated image of 6bgz
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-CHLOROPHENYL)(2-(1-METHYL-1H-IMIDAZOL-2-YL)ETHOXY)METHYL)-1H-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID (COMPOUND N47)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.688 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH0
  • Download 6bh0
  • View 6bh0
Molmil generated image of 6bh0
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (R)-2-((2-CHLOROPHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)-1L2-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID (COMPOUND N51)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.985 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH1
  • Download 6bh1
  • View 6bh1
Molmil generated image of 6bh1
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-2-((2-CHLOROPHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)-1L2-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID (COMPOUND N52)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.932 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH2
  • Download 6bh2
  • View 6bh2
Molmil generated image of 6bh2
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (R)-N-(1-(3-ISOPROPYL-1H-PYRAZOLE-5-CARBONYL)PYRROLIDIN-3-YL)CYCLOPROPANECARBOXAMIDE (COMPOUND N54)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.447 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH3
  • Download 6bh3
  • View 6bh3
Molmil generated image of 6bh3
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-N-(1-(3-ISOPROPYL-1H-PYRAZOLE-5-CARBONYL)PYRROLIDIN-3-YL)CYCLOPROPANECARBOXAMIDE (COMPOUND N55)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH4
  • Download 6bh4
  • View 6bh4
Molmil generated image of 6bh4
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(TERT-BUTYL)-1H-PYRAZOL-4-YL)-6-ISOPROPYL-7-OXO-4,7-DIHYDROPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE (COMPOUND N75/CPI-48)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (2.047 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH5
  • Download 6bh5
  • View 6bh5
Molmil generated image of 6bh5
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-CHLOROPHENYL)(3-(PIPERIDIN-1-YL)PROPOXY)METHYL)-1H-PYRROLO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID (COMPOUND N48)
Descriptor:Lysine-specific demethylase 5A, linked KDM5A JMJ domain, 2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2017-10-29
Release date:2018-03-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
5ISL
  • Download 5isl
  • View 5isl
Molmil generated image of 5isl
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR C49 (2-{[(2-{[(E)-2-(DIMETHYLAMINO)ETHENYL](ETHYL)AMINO}-2-OXOETHYL)AMINO]METHYL}PYRIDINE-4-CARBOXYLIC ACID)
Descriptor:Lysine-specific demethylase 5A, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2016-03-15
Release date:2016-07-27
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (1.694 Å)
Cite:Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVB
  • Download 5ivb
  • View 5ivb
Molmil generated image of 5ivb
A HIGH RESOLUTION STRUCTURE OF A LINKED KDM5A JMJ DOMAIN WITH ALPHA-KETOGLUTARATE
Descriptor:Lysine-specific demethylase 5A,Lysine-specific demethylase 5A, 2-OXOGLUTARIC ACID, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2016-03-20
Release date:2016-07-27
Last modified:2016-08-03
Method:X-RAY DIFFRACTION (1.389 Å)
Cite:Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
<12>