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1AXA
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BU of 1axa by Molmil
ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT
Descriptor: HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
Authors:Hong, L, Hartsuck, J.A, Foundling, S, Ermolieff, J, Tang, J.
Deposit date:1997-10-13
Release date:1998-04-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Active-site mobility in human immunodeficiency virus, type 1, protease as demonstrated by crystal structure of A28S mutant.
Protein Sci., 7, 1998
6XIH
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BU of 6xih by Molmil
Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3 character and an exquisite selectivity profile
Descriptor: (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R.
Deposit date:2020-06-19
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3character and an exquisite selectivity profile.
Bioorg.Med.Chem.Lett., 30, 2020
3LZ6
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BU of 3lz6 by Molmil
Guinea Pig 11beta hydroxysteroid dehydrogenase with PF-877423
Descriptor: Corticosteroid 11-beta-dehydrogenase isozyme 1, N-adamantan-2-yl-1-ethyl-D-prolinamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Pauly, T.A.
Deposit date:2010-03-01
Release date:2011-05-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:The development and SAR of pyrrolidine carboxamide 11beta-HSD1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5UOR
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BU of 5uor by Molmil
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Descriptor: 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5, SULFATE ION
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
5UP3
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BU of 5up3 by Molmil
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Descriptor: 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
5UOX
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BU of 5uox by Molmil
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Descriptor: 2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
3RWP
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BU of 3rwp by Molmil
Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1)
Descriptor: 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Greasley, S.E, Hickey, M, Ferre, R.-A, Krauss, M, Cronin, C.
Deposit date:2011-05-09
Release date:2011-11-16
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
3RWQ
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BU of 3rwq by Molmil
Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1)
Descriptor: 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Kazmirski, S, Kohls, D.
Deposit date:2011-05-09
Release date:2011-11-16
Last modified:2011-12-28
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
3SC1
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BU of 3sc1 by Molmil
Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ...
Authors:Greasley, S.E, Ferre, R.-A, Krauss, M, Cronin, C.
Deposit date:2011-06-06
Release date:2011-10-26
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery.
J Comput Aided Mol Des, 25, 2011
3JVS
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BU of 3jvs by Molmil
Characterization of the Chk1 allosteric inhibitor binding site
Descriptor: 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide, Serine/threonine-protein kinase Chk1
Authors:Chen, P.
Deposit date:2009-09-17
Release date:2009-10-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Characterization of the CHK1 allosteric inhibitor binding site.
Biochemistry, 48, 2009
3JVR
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BU of 3jvr by Molmil
Characterization of the Chk1 allosteric inhibitor binding site
Descriptor: (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate, Serine/threonine-protein kinase Chk1
Authors:Chen, P.
Deposit date:2009-09-17
Release date:2009-10-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Characterization of the CHK1 allosteric inhibitor binding site.
Biochemistry, 48, 2009
3G49
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BU of 3g49 by Molmil
N-(Pyridin-2-yl) Arylsulfonamide Inhibitors of 11b-Hydroxysteroid Dehydrogenase Type 1: Discovery of PF-915275
Descriptor: 11-beta-hydroxysteroid dehydrogenase 1, 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Pauly, T.A.
Deposit date:2009-02-03
Release date:2009-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:N-(Pyridin-2-yl) arylsulfonamide inhibitors of 11beta-hydroxysteroid dehydrogenase type 1: Discovery of PF-915275.
Bioorg.Med.Chem.Lett., 19, 2009

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