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PDB: 28 results

8CQY
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Crystal structure of the PTPN3 PDZ domain bound to the PBM TACE C-terminal peptide
Descriptor: Disintegrin and metalloproteinase domain-containing protein 17, SODIUM ION, Tyrosine-protein phosphatase non-receptor type 3
Authors:Genera, M, Colcombet-Cazenave, B, Croitoru, A, Raynal, B, Mechaly, A, Caillet, J, Haouz, A, Wolff, N, Caillet-Saguy, C.
Deposit date:2023-03-07
Release date:2023-05-10
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interactions of the protein tyrosine phosphatase PTPN3 with viral and cellular partners through its PDZ domain: insights into structural determinants and phosphatase activity.
Front Mol Biosci, 10, 2023
2DDF
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BU of 2ddf by Molmil
Crystal structure of TACE in complex with TAPI-2
Descriptor: ADAM 17, CALCIUM ION, CITRIC ACID, ...
Authors:Orth, P.
Deposit date:2006-01-28
Release date:2006-03-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Stabilization of the autoproteolysis of TNF-alpha converting enzyme (TACE) results in a novel crystal form suitable for structure-based drug design studies.
Protein Eng.Des.Sel., 19, 2006
3L0V
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Crystal structure of catalytic domain of TACE with the first hydantoin inhibitor occupying the S1' pocket
Descriptor: (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione, Disintegrin and metalloproteinase domain-containing protein 17, ZINC ION
Authors:Orth, P.
Deposit date:2009-12-10
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery and SAR of hydantoin TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3EWJ
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BU of 3ewj by Molmil
Crystal structure of catalytic domain of TACE with carboxylate inhibitor
Descriptor: (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid, ADAM 17, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Orth, P.
Deposit date:2008-10-15
Release date:2008-11-18
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of novel spirocyclopropyl hydroxamate and carboxylate compounds as TACE inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3KMC
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Crystal structure of catalytic domain of TACE with tartrate-based inhibitor
Descriptor: (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ...
Authors:Orth, P.
Deposit date:2009-11-10
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
3KME
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BU of 3kme by Molmil
Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor
Descriptor: (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Orth, P.
Deposit date:2009-11-10
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
3LE9
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Crystal structure of the catalytic domain of TACE with Indazolinone-phenyl-hydantoin inhibitor
Descriptor: (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione, Disintegrin and metalloproteinase domain-containing protein 17, ISOPROPYL ALCOHOL, ...
Authors:Orth, P.
Deposit date:2010-01-14
Release date:2010-12-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Biaryl substituted hydantoin compounds as TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3O64
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Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides
Descriptor: (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide, CALCIUM ION, ISOPROPYL ALCOHOL, ...
Authors:Orth, P.
Deposit date:2010-07-28
Release date:2011-04-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3EDZ
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BU of 3edz by Molmil
Crystal structure of catalytic domain of TACE with hydroxamate inhibitor
Descriptor: ADAM 17, CITRIC ACID, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Mazzola, R.D, Zhu, Z, Sinning, L, McKittrick, B, Lavey, B, Spitler, J, Kozlowski, J, Neng-Yang, S, Zhou, G, Guo, Z, Orth, P, Madison, V, Sun, J, Lundell, D, Niu, X.
Deposit date:2008-09-03
Release date:2008-09-23
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
3E8R
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BU of 3e8r by Molmil
Crystal structure of catalytic domain of TACE with hydroxamate inhibitor
Descriptor: (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide, ADAM 17, CITRIC ACID, ...
Authors:Orth, P.
Deposit date:2008-08-20
Release date:2008-10-21
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
2I47
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BU of 2i47 by Molmil
Crystal structure of catalytic domain of TACE with inhibitor
Descriptor: 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE, ADAM 17, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Xu, W, Condon, J.S, Lovering, F.E.
Deposit date:2006-08-21
Release date:2006-12-05
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of potent and selective TACE inhibitors via the S1 pocket.
Bioorg.Med.Chem.Lett., 17, 2007
3LGP
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BU of 3lgp by Molmil
Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor
Descriptor: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide, Disintegrin and metalloproteinase domain-containing protein 17, ZINC ION
Authors:Orth, P.
Deposit date:2010-01-21
Release date:2010-07-28
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure and activity relationships of tartrate-based TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3L0T
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BU of 3l0t by Molmil
Crystal structure of catalytic domain of TACE with hydantoin inhibitor
Descriptor: Disintegrin and metalloproteinase domain-containing protein 17, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Orth, P.
Deposit date:2009-12-10
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery and SAR of hydantoin TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
1BKC
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BU of 1bkc by Molmil
CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE)
Descriptor: N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TUMOR NECROSIS FACTOR-ALPHA-CONVERTING ENZYME, ZINC ION
Authors:Maskos, K, Fernandez-Catalan, C, Bode, W.
Deposit date:1998-04-23
Release date:1999-06-22
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the catalytic domain of human tumor necrosis factor-alpha-converting enzyme.
Proc.Natl.Acad.Sci.USA, 95, 1998
3B92
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Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones
Descriptor: 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol, ADAM 17, ZINC ION
Authors:Wei, Y.
Deposit date:2007-11-02
Release date:2007-12-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel thiol-based TACE inhibitors. Part 2: Rational design, synthesis, and SAR of thiol-containing aryl sulfones.
Bioorg.Med.Chem.Lett., 18, 2008
2OI0
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BU of 2oi0 by Molmil
Crystal structure analysis 0f the TNF-a Coverting Enzyme (TACE) in complexed with Aryl-sulfonamide
Descriptor: (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL, TNF- a Converting Enzyme (TACE), ZINC ION
Authors:Wei, Y, Rao, G.B, Bandarage, U.K.
Deposit date:2007-01-10
Release date:2007-11-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel thiol-based TACE inhibitors: rational design, synthesis, and SAR of thiol-containing aryl sulfonamides
Bioorg.Med.Chem.Lett., 17, 2007
3LEA
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BU of 3lea by Molmil
Crystal structure of the catalytic domain of TACE with Isoindolinone-biphenyl-hydantoin inhibitor
Descriptor: 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium, Disintegrin and metalloproteinase domain-containing protein 17, ISOPROPYL ALCOHOL, ...
Authors:Orth, P.
Deposit date:2010-01-14
Release date:2010-12-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Biaryl substituted hydantoin compounds as TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
2FV9
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Crystal structure of TACE in complex with JMV 390-1
Descriptor: ADAM 17, N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Orth, P.
Deposit date:2006-01-30
Release date:2006-03-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Stabilization of the autoproteolysis of TNF-alpha converting enzyme (TACE) results in a novel crystal form suitable for structure-based drug design studies.
Protein Eng.Des.Sel., 19, 2006
3G42
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BU of 3g42 by Molmil
Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor
Descriptor: ADAM 17, N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan, ZINC ION
Authors:Xu, W, Park, K, Gopalsamy, A, Aplasca, A, Zhang, Y.H, Levin, J.I.
Deposit date:2009-02-03
Release date:2009-05-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Synthesis and activity of tryptophan sulfonamide derivatives as novel non-hydroxamate TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem., 17, 2009
2FV5
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Crystal structure of TACE in complex with IK682
Descriptor: (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE, ADAM 17, ZINC ION
Authors:Orth, P, Niu, X.
Deposit date:2006-01-30
Release date:2006-07-04
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:IK682, a tight binding inhibitor of TACE.
Arch.Biochem.Biophys., 451, 2006
1ZXC
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BU of 1zxc by Molmil
Crystal structure of catalytic domain of TNF-alpha converting enzyme (TACE) with inhibitor
Descriptor: (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE, ADAM 17, ZINC ION
Authors:Levin, J.I, Chen, J.M, Laakso, L.M, Du, M, Schmid, J, Xu, W, Cummons, T, Xu, J, Zhang, Y, Jin, G, Cowling, R, Barone, D, Skotnicki, J.S.
Deposit date:2005-06-07
Release date:2005-09-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Acetylenic TACE inhibitors. Part 2: SAR of six-membered cyclic sulfonamide hydroxamates.
Bioorg.Med.Chem.Lett., 15, 2005
3CKI
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BU of 3cki by Molmil
Crystal structure of the TACE-N-TIMP-3 complex
Descriptor: ADAM 17, Metalloproteinase inhibitor 3, SODIUM ION, ...
Authors:Wisniewska, M, Goettig, P, Maskos, K, Belouski, E, Winters, D, Hecht, R, Black, R, Bode, W.
Deposit date:2008-03-15
Release date:2008-08-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural determinants of the ADAM inhibition by TIMP-3: crystal structure of the TACE-N-TIMP-3 complex.
J.Mol.Biol., 381, 2008
2A8H
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BU of 2a8h by Molmil
Crystal structure of catalytic domain of TACE with Thiomorpholine Sulfonamide Hydroxamate inhibitor
Descriptor: 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE, ADAM 17, ZINC ION
Authors:Levin, J.I, Chen, J.M, Laakso, L.M, Du, M, Schmid, J, Xu, W, Cummons, T, Xu, J, Jin, G, Barone, D, Skotnicki, J.S.
Deposit date:2005-07-08
Release date:2006-02-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Acetylenic TACE inhibitors. Part 3: Thiomorpholine sulfonamide hydroxamates.
Bioorg.Med.Chem.Lett., 16, 2006
8SNN
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Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 1
Descriptor: CALCIUM ION, Disintegrin and metalloproteinase domain-containing protein 17, Inactive rhomboid protein 2
Authors:Zhao, H, Dai, Y, Wang, Y, Lee, C.H.
Deposit date:2023-04-27
Release date:2024-05-29
Method:ELECTRON MICROSCOPY (2.32 Å)
Cite:Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 1
To Be Published
8SNO
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Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 2
Descriptor: CALCIUM ION, Disintegrin and metalloproteinase domain-containing protein 17, Inactive rhomboid protein 2
Authors:Zhao, H, Dai, Y, Wang, Y, Lee, C.H.
Deposit date:2023-04-27
Release date:2024-05-29
Method:ELECTRON MICROSCOPY (2.78 Å)
Cite:Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 2
To Be Published

 

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