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2AUX
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BU of 2aux by Molmil
Cathepsin K complexed with a semicarbazone inhibitor
Descriptor: (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K
Authors:Adkison, K.K, Barrett, D.G, Deaton, D.N, Gampe, R.T, Hassell, A.M, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
2AUZ
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BU of 2auz by Molmil
Cathepsin K complexed with a semicarbazone inhibitor
Descriptor: 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K, SULFATE ION
Authors:Adkison, K.K, Barrett, D.G, Deaton, D.N, Gampe, R.T, Hassell, A.M, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
1TU6
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Cathepsin K complexed with a ketoamide inhibitor
Descriptor: Cathepsin K, SULFATE ION, [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
Authors:Barrett, D.G, Catalano, J.G, Deaton, D.N, Hassell, A.M, Long, S.T, Miller, A.B, Miller, L.R, Shewchuk, L.M, Wells-Knecht, K.J, Wright, L.L.
Deposit date:2004-06-24
Release date:2004-09-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with improved pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions
BIOORG.MED.CHEM.LETT., 14, 2004
1YK8
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BU of 1yk8 by Molmil
Cathepsin K complexed with a cyanamide-based inhibitor
Descriptor: Cathepsin K, TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
Authors:Barrett, D.G, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Payne, J.A, Shewchuk, L.M, Willard, D.H, Wright, L.L.
Deposit date:2005-01-17
Release date:2005-07-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Acyclic cyanamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
1YK7
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BU of 1yk7 by Molmil
Cathepsin K complexed with a cyanopyrrolidine inhibitor
Descriptor: Cathepsin K, N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE
Authors:Barrett, D.G, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Tavares, F.X, Willard, D.H, Wright, L.L.
Deposit date:2005-01-17
Release date:2005-03-22
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel and potent cyclic cyanamide-based cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
1YT7
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BU of 1yt7 by Molmil
Cathepsin K complexed with a constrained ketoamide inhibitor
Descriptor: (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE, Cathepsin K, SULFATE ION
Authors:Barrett, D.G, Boncek, V.M, Catalano, J.G, Deaton, D.N, Hassell, A.M, Jurgensen, C.H, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Payne, J.A, Ray, J.A, Samano, V, Shewchuk, L.M, Tavares, F.X, Wells-Knecht, K.J, Willard, D.H, Wright, L.L, Zhou, H.Q.
Deposit date:2005-02-10
Release date:2005-07-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:P(2)-P(3) conformationally constrained ketoamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
1PDU
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BU of 1pdu by Molmil
Ligand-binding domain of Drosophila orphan nuclear receptor DHR38
Descriptor: nuclear hormone receptor HR38
Authors:Baker, K.D, Shewchuk, L.M, Korlova, T, Makishima, M, Hassell, A.M, Wisely, B, Caravella, J.A, Lambert, M.H, Wilson, T.M, Mangelsdorf, D.J.
Deposit date:2003-05-20
Release date:2003-06-10
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Drosophila orphan nuclear receptor DHR38 mediates an atypical ecdysteroid signaling pathway.
Cell(Cambridge,Mass.), 113, 2003
1Q6K
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Cathepsin K complexed with t-butyl(1S)-1-cyclohexyl-2-oxoethylcarbamate
Descriptor: Cathepsin K, SULFATE ION, TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
Authors:Catalano, J.G, Deaton, D.N, Furfine, E.S, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Willard, D.H, Wright, L.L.
Deposit date:2003-08-13
Release date:2004-03-16
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Exploration of the P1 SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1SNK
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BU of 1snk by Molmil
Cathepsin K complexed with carbamate derivatized norleucine aldehyde
Descriptor: Cathepsin K, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE, SULFATE ION
Authors:Boros, E.E, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Thompson, J.B, Willard Jr, D.H, Wright, L.L.
Deposit date:2004-03-11
Release date:2004-06-22
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1CGL
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BU of 1cgl by Molmil
Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide, ...
Authors:Lovejoy, B, Cleasby, A, Hassell, A.M, Longley, K, Luther, M.A, Weigl, D, Mcgeehan, G, Mcelroy, A.B, Drewry, D, Lambert, M.H, Jordan, S.R.
Deposit date:1993-11-17
Release date:1995-02-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor.
Science, 263, 1994
1CGF
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BU of 1cgf by Molmil
CRYSTAL STRUCTURES OF RECOMBINANT 19-KDA HUMAN FIBROBLAST COLLAGENASE COMPLEXED TO ITSELF
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, ZINC ION
Authors:Lovejoy, B, Hassell, A.M, Luther, M.A, Weigl, D, Jordan, S.R.
Deposit date:1994-02-03
Release date:1995-03-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of recombinant 19-kDa human fibroblast collagenase complexed to itself.
Biochemistry, 33, 1994
1CGE
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BU of 1cge by Molmil
CRYSTAL STRUCTURES OF RECOMBINANT 19-KDA HUMAN FIBROBLAST COLLAGENASE COMPLEXED TO ITSELF
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, ZINC ION
Authors:Lovejoy, B, Hassell, A.M, Luther, M.A, Weigl, D, Jordan, S.R.
Deposit date:1994-02-03
Release date:1995-03-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of recombinant 19-kDa human fibroblast collagenase complexed to itself.
Biochemistry, 33, 1994
1DQW
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BU of 1dqw by Molmil
CRYSTAL STRUCTURE OF OROTIDINE 5'-PHOSPHATE DECARBOXYLASE
Descriptor: OROTIDINE 5'-PHOSPHATE DECARBOXYLASE
Authors:Milburn, M.V, Miller, B.G, Hassell, A.M, Wolfenden, R, Short, S.A.
Deposit date:2000-01-05
Release date:2000-03-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Anatomy of a proficient enzyme: the structure of orotidine 5'-monophosphate decarboxylase in the presence and absence of a potential transition state analog.
Proc.Natl.Acad.Sci.USA, 97, 2000
1DQX
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BU of 1dqx by Molmil
CRYSTAL STRUCTURE OF OROTIDINE 5'-PHOSPHATE DECARBOXYLASE COMPLEXED TO 6-HYDROXYURIDINE 5'-PHOSPHATE (BMP)
Descriptor: 6-HYDROXYURIDINE-5'-PHOSPHATE, OROTIDINE 5'-PHOSPHATE DECARBOXYLASE
Authors:Milburn, M.V, Miller, B.G, Hassell, A.M, Wolfenden, R, Short, S.A.
Deposit date:2000-01-05
Release date:2000-03-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Anatomy of a proficient enzyme: the structure of orotidine 5'-monophosphate decarboxylase in the presence and absence of a potential transition state analog.
Proc.Natl.Acad.Sci.USA, 97, 2000
1F0J
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BU of 1f0j by Molmil
CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B
Descriptor: ARSENIC, MAGNESIUM ION, PHOSPHODIESTERASE 4B, ...
Authors:Xu, R.X, Hassell, A.M, Vanderwall, D, Lambert, M.H, Holmes, W.D, Luther, M.A, Rocque, W.J, Milburn, M.V, Zhao, Y, Ke, H, Nolte, R.T.
Deposit date:2000-05-16
Release date:2000-07-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Atomic structure of PDE4: insights into phosphodiesterase mechanism and specificity.
Science, 288, 2000
1FVR
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BU of 1fvr by Molmil
TIE2 KINASE DOMAIN
Descriptor: TYROSINE-PROTEIN KINASE TIE-2
Authors:Shewchuk, L.M, Hassell, A.M, Ellis, B, Holmes, W.D, Davis, R, Horne, E.L, Kadwell, S.H, McKee, D.D, Moore, J.T.
Deposit date:2000-09-20
Release date:2001-09-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the Tie2 RTK domain: self-inhibition by the nucleotide binding loop, activation loop, and C-terminal tail.
Structure Fold.Des., 8, 2000
1FVT
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BU of 1fvt by Molmil
THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH AN OXINDOLE INHIBITOR
Descriptor: 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide, CELL DIVISION PROTEIN KINASE 2
Authors:Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K.
Deposit date:2000-09-20
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.
Science, 291, 2001
1FVV
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BU of 1fvv by Molmil
THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR
Descriptor: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE, CYCLIN A, CYCLIN-DEPENDENT KINASE 2
Authors:Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K.
Deposit date:2000-09-20
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.
Science, 291, 2001
3CLD
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BU of 3cld by Molmil
Ligand binding domain of the glucocorticoid receptor complexed with fluticazone furoate
Descriptor: (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate, Glucocorticoid receptor, Tif2 coactivator motif
Authors:Shewchuk, L.M, McLay, I, Stewart, E, Biggadike, K.B, Hassell, A.M, Bledsoe, R.K.
Deposit date:2008-03-18
Release date:2008-06-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:X-ray crystal structure of the novel enhanced-affinity glucocorticoid agonist fluticasone furoate in the glucocorticoid receptor-ligand binding domain.
J.Med.Chem., 51, 2008
1AAQ
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BU of 1aaq by Molmil
HYDROXYETHYLENE ISOSTERE INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE: STRUCTURE-ACTIVITY ANALYSIS USING ENZYME KINETICS, X-RAY CRYSTALLOGRAPHY, AND INFECTED T-CELL ASSAYS
Descriptor: HIV-1 PROTEASE, methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
Authors:Lewis, M.
Deposit date:1992-04-13
Release date:1994-06-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Hydroxyethylene isostere inhibitors of human immunodeficiency virus-1 protease: structure-activity analysis using enzyme kinetics, X-ray crystallography, and infected T-cell assays.
Biochemistry, 31, 1992
4EBB
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BU of 4ebb by Molmil
Structure of DPP2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 2, ZINC ION
Authors:Shewchuk, L.M, Hassell, A.H, Sweitzer, S.M, Sweitzer, T.D, McDevitt, P.J, Kennedy-Wilson, K.M, Johanson, K.O.
Deposit date:2012-03-23
Release date:2012-09-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of Human DPP7 Reveal the Molecular Basis of Specific Inhibition and the Architectural Diversity of Proline-Specific Peptidases.
Plos One, 7, 2012
1SHD
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BU of 1shd by Molmil
PEPTIDE INHIBITORS OF SRC SH3-SH2-PHOSPHOPROTEIN INTERACTIONS
Descriptor: C-SRC TYROSINE KINASE SH2 DOMAIN, TRKA RECEPTOR
Authors:Gilmer, T, Jordan, S.
Deposit date:1994-11-10
Release date:1995-01-26
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Peptide inhibitors of src SH3-SH2-phosphoprotein interactions.
J.Biol.Chem., 269, 1994
4M7I
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BU of 4m7i by Molmil
Crystal Structure of GSK6157 Bound to PERK (R587-R1092, delete A660-T867) at 2.34A Resolution
Descriptor: 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3
Authors:Gampe, R.T, Axten, J.M.
Deposit date:2013-08-12
Release date:2014-09-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery of 5-{4-fluoro-1-[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2656157), a Potent and Selective PERK Inhibitor Selected for Preclinical Development
To be Published
2R4B
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BU of 2r4b by Molmil
ErbB4 kinase domain complexed with a thienopyrimidine inhibitor
Descriptor: N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine, Receptor tyrosine-protein kinase erbB-4
Authors:Shewchuk, L.M, Uehling, D.E.
Deposit date:2007-08-31
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:6-Ethynylthieno[3,2-d]- and 6-ethynylthieno[2,3-d]pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases.
Proc.Natl.Acad.Sci.Usa, 105, 2008
1HUL
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BU of 1hul by Molmil
A NOVEL DIMER CONFIGURATION REVEALED BY THE CRYSTAL STRUCTURE AT 2.4 ANGSTROMS RESOLUTION OF HUMAN INTERLEUKIN-5
Descriptor: INTERLEUKIN-5
Authors:Milburn, M.V.
Deposit date:1995-03-17
Release date:1995-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A novel dimer configuration revealed by the crystal structure at 2.4 A resolution of human interleukin-5.
Nature, 363, 1993

 

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