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3HW1
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BU of 3hw1 by Molmil
Structure of Bace (beta secretase) in complex with ligand EV2
Descriptor: 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL
Authors:Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A.
Deposit date:2009-06-17
Release date:2009-11-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
3HVG
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BU of 3hvg by Molmil
Structure of bace (beta secretase) in Complex with EV0
Descriptor: 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL
Authors:Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A.
Deposit date:2009-06-16
Release date:2009-11-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
3S2O
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BU of 3s2o by Molmil
Fragment based discovery and optimisation of bace-1 inhibitors
Descriptor: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, Beta-secretase 1, IODIDE ION
Authors:Madden, J, Godemann, R, Smith, M.A, Hallett, D, Barker, J, Kraemer, J.
Deposit date:2011-05-17
Release date:2011-06-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSK
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BU of 3msk by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Descriptor: 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ...
Authors:Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSJ
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BU of 3msj by Molmil
Structure of bace (beta secretase) in complex with inhibitor
Descriptor: 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol, BETA-SECRETASE 1, GLYCEROL
Authors:Madden, J, Kramer, J, Smith, M.A, Barker, J, Godemann, R.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
6MYN
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BU of 6myn by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7
Descriptor: (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Harris, S.F, Smith, M, Barker, J.
Deposit date:2018-11-01
Release date:2019-08-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.744 Å)
Cite:Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
5W5Q
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BU of 5w5q by Molmil
MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide)
Descriptor: (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase kinase 4
Authors:Harris, S.F, Wu, P.
Deposit date:2017-06-15
Release date:2018-06-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
7SZR
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BU of 7szr by Molmil
NIK bound to inhibitor G02792917
Descriptor: 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Liau, N.P.D, Hymowitz, S.G.
Deposit date:2021-11-29
Release date:2023-06-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
5T8Q
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BU of 5t8q by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to aryl pyrrole fragment 17
Descriptor: 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Smith, M.A, McEwan, P.A, Hymowitz, S.G.
Deposit date:2016-09-08
Release date:2017-01-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8F
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BU of 5t8f by Molmil
p110delta/p85alpha with taselisib (GDC-0032)
Descriptor: 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Moertl, M, Steinbacher, S, Eigenbrot, C.
Deposit date:2016-09-07
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8O
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BU of 5t8o by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3
Descriptor: 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Smith, M.A, McEwan, P, Hymowitz, S.G.
Deposit date:2016-09-08
Release date:2017-01-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8P
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BU of 5t8p by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2
Descriptor: 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Smith, M.A, McEwan, P.A.
Deposit date:2016-09-08
Release date:2017-01-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
6G4Z
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BU of 6g4z by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f
Descriptor: 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14
Authors:Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6G4Y
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BU of 6g4y by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a
Descriptor: 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Hole, A.J, Hymowitz, S.G, McEwan, P.A.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
3MSL
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BU of 3msl by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Descriptor: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, IODIDE ION
Authors:Smith, M, Madden, J, Barker, J.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010

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