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6WA3
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BU of 6wa3 by Molmil
Solution NMR structure of the myristoylated feline immunodeficiency virus matrix protein
Descriptor: MYRISTIC ACID, Matrix protein
Authors:Brown, J.B, Summers, H.R, Brown, L.A, Marchant, J, Canova, P.N, O'Hern, C.T, Abbott, S, Nyaunu, C, Maxwell, S, Johnson, T, Moser, M, Ablan, S.D, Carter, H, Freed, E.O, Summers, M.F.
Deposit date:2020-03-24
Release date:2020-07-22
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural and Mechanistic Studies of the Rare Myristoylation Signal of the Feline Immunodeficiency Virus.
J.Mol.Biol., 432, 2020
6WA4
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BU of 6wa4 by Molmil
Solution NMR structure of the unmyristoylated feline immunodeficiency virus matrix protein
Descriptor: Matrix protein
Authors:Brown, J.B, Summers, H.R, Brown, L.A, Marchant, J, Canova, P.N, O'Hern, C.T, Abbott, S.T, Nyaunu, C, Maxwell, S, Johnson, T, Moser, M.B, Carter, H, Ablan, S, Freed, E.O, Summers, M.F.
Deposit date:2020-03-24
Release date:2020-07-22
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural and Mechanistic Studies of the Rare Myristoylation Signal of the Feline Immunodeficiency Virus.
J.Mol.Biol., 432, 2020
6WA5
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BU of 6wa5 by Molmil
Solution NMR Structure of the G4L/Q5K/G6S (NOS) Unmyristoylated Feline Immunodeficiency Virus Matrix Protein
Descriptor: Matrix protein
Authors:Brown, J.B, Summers, H.R, Brown, L.A, Marchant, J, Canova, P.N, O'Hern, C.T, Abbott, S.T, Nyaunu, C, Maxwell, S, Johnson, T, Moser, M.B, Ablan, S.A, Carter, H, Freed, E.O, Summers, M.F.
Deposit date:2020-03-24
Release date:2020-07-22
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural and Mechanistic Studies of the Rare Myristoylation Signal of the Feline Immunodeficiency Virus.
J.Mol.Biol., 432, 2020
6IAR
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BU of 6iar by Molmil
Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists
Descriptor: 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid, Estrogen receptor
Authors:Scott, J.S, Bailey, A, Buttar, D, Carbajo, R.J, Curwen, J, Davies, R.D.M, Degorce, S.L, Donald, C, Gangl, E, Greenwood, R, Groombridge, S.D, Johnson, T, Lamont, S, Lawson, M, Lister, A, Morrow, C, Moss, T, Pink, J.H, Polanski, R.
Deposit date:2018-11-27
Release date:2019-01-23
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Tricyclic Indazoles-A Novel Class of Selective Estrogen Receptor Degrader Antagonists.
J.Med.Chem., 62, 2019
2CJM
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BU of 2cjm by Molmil
Mechanism of CDK inhibition by active site phosphorylation: CDK2 Y15p T160p in complex with cyclin A structure
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ...
Authors:Welburn, J.P.I, Tucker, J, Johnson, T, Lindert, L, Morgan, M, Willis, A, Noble, M.E.M, Endicott, J.A.
Deposit date:2006-04-05
Release date:2006-04-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:How Tyrosine 15 Phosphorylation Inhibits the Activity of Cyclin-Dependent Kinase 2-Cyclin A.
J.Biol.Chem., 282, 2007
6DI3
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BU of 6di3 by Molmil
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND
Descriptor: 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, Tyrosine-protein kinase BTK
Authors:GARDBERG, A.
Deposit date:2018-05-22
Release date:2018-09-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
6DI1
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BU of 6di1 by Molmil
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND
Descriptor: 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide, Tyrosine-protein kinase BTK
Authors:Jiang, X.
Deposit date:2018-05-22
Release date:2018-10-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
6DI9
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BU of 6di9 by Molmil
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR
Descriptor: 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:GARDBERG, A.
Deposit date:2018-05-23
Release date:2018-09-05
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
6DI0
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BU of 6di0 by Molmil
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND
Descriptor: 6-(cyclohexylamino)pyridine-3-carboxamide, Tyrosine-protein kinase BTK
Authors:MOCHALKIN, I.
Deposit date:2018-05-22
Release date:2018-10-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
6DI5
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BU of 6di5 by Molmil
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR
Descriptor: 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Gardberg, A.
Deposit date:2018-05-22
Release date:2018-09-05
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
4EHZ
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BU of 4ehz by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
Authors:Lupardus, P.J, Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
4EI4
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BU of 4ei4 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 20
Descriptor: (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
4F08
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BU of 4f08 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4F09
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BU of 4f09 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4E4L
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BU of 4e4l by Molmil
JAK1 kinase (JH1 domain) in complex with compound 30
Descriptor: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4M
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BU of 4e4m by Molmil
JAK2 kinase (JH1 domain) in complex with compound 30
Descriptor: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E5W
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BU of 4e5w by Molmil
JAK1 kinase (JH1 domain) in complex with compound 26
Descriptor: DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
Authors:Murray, J.M.
Deposit date:2012-03-14
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E6D
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BU of 4e6d by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 7
Descriptor: 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-03-15
Release date:2012-05-30
Last modified:2023-03-01
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4N
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BU of 4e4n by Molmil
JAK1 kinase (JH1 domain) in complex with compound 49
Descriptor: Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E6Q
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BU of 4e6q by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 12
Descriptor: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-03-15
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.948 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
7N91
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BU of 7n91 by Molmil
P70 S6K1 IN COMPLEX WITH MSC2317067A-1
Descriptor: 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1
Authors:Mochalkin, I.
Deposit date:2021-06-16
Release date:2022-07-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
7N93
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BU of 7n93 by Molmil
P70 S6K1 IN COMPLEX WITH MSC2363318A-1
Descriptor: 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1
Authors:Mochalkin, I.
Deposit date:2021-06-16
Release date:2022-07-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
6ZOQ
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BU of 6zoq by Molmil
Oestrogen receptor ligand binding domain in complex with compound 16
Descriptor: Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
6ZOS
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BU of 6zos by Molmil
Oestrogen receptor ligand binding domain in complex with compound 18
Descriptor: 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
6ZOR
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BU of 6zor by Molmil
Oestrogen receptor ligand binding domain in complex with compound 28
Descriptor: 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020

 

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