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Crystal structure of the TACE-N-TIMP-3 complex

Method: X-RAY DIFFRACTION D_max: 67.2 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

ADAM 17

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 219–474	Fragment：TACE catalytic domain (UNP RESIDUES 219-474) Mutation：S266A, N452Q	Metalloproteinase inhibitor 3 × 1 （P35625） ZN ZINC ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 4.5；309 K；100 mM sodium acetate/acetic acid, 25% polyethylene glycol 3,350, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 309K	Resolution 2.30 Å R-free 0.284

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 3CKI	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1BKC CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) Deposited 1998-04-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 219–474（256 aa）	Mutation：S266A, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 2.00 Å R-free 0.270
1BKC CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) Deposited 1998-04-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 219–474（256 aa）	Mutation：S266A, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 2.00 Å R-free 0.270
1BKC CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) Deposited 1998-04-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 219–474（256 aa）	Mutation：S266A, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 2.00 Å R-free 0.270
1BKC CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) Deposited 1998-04-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 219–474（256 aa）	Mutation：S266A, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 2.00 Å R-free 0.270
1ZXC Crystal structure of catalytic domain of TNF-alpha converting enzyme (TACE) with inhibitor Deposited 2005-06-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–477（263 aa）	Mutation：yes	ZN ZINC ION × 1 IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG 4000, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.28 Å R-free 0.285
1ZXC Crystal structure of catalytic domain of TNF-alpha converting enzyme (TACE) with inhibitor Deposited 2005-06-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–477（263 aa）	Mutation：yes	ZN ZINC ION × 1 IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG 4000, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.28 Å R-free 0.285
2A8H Crystal structure of catalytic domain of TACE with Thiomorpholine Sulfonamide Hydroxamate inhibitor Deposited 2005-07-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–477（263 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	ZN ZINC ION × 1 4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG 4000, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.30 Å R-free 0.281
2A8H Crystal structure of catalytic domain of TACE with Thiomorpholine Sulfonamide Hydroxamate inhibitor Deposited 2005-07-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–477（263 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	ZN ZINC ION × 1 4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG 4000, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.30 Å R-free 0.281
2DDF Crystal structure of TACE in complex with TAPI-2 Deposited 2006-01-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 218–474（257 aa）	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 CA CALCIUM ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM CITRATE BUFFER , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.70 Å R-free 0.230
2DDF Crystal structure of TACE in complex with TAPI-2 Deposited 2006-01-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 218–474（257 aa）	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1 IPA ISOPROPYL ALCOHOL × 3 IMD IMIDAZOLE × 1 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM CITRATE BUFFER , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.70 Å R-free 0.230
2FV5 Crystal structure of TACE in complex with IK682 Deposited 2006-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 216–475（260 aa）	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-Propanol, 100 mM sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.10 Å R-free 0.256
2FV5 Crystal structure of TACE in complex with IK682 Deposited 2006-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 216–475（260 aa）	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-Propanol, 100 mM sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.10 Å R-free 0.256
2FV9 Crystal structure of TACE in complex with JMV 390-1 Deposited 2006-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 218–475（258 aa）	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6k, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 2.02 Å R-free 0.264
2FV9 Crystal structure of TACE in complex with JMV 390-1 Deposited 2006-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 218–475（258 aa）	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6k, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 2.02 Å R-free 0.264
2I47 Crystal structure of catalytic domain of TACE with inhibitor Deposited 2006-08-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；20% PEG4000, 20% isopropanol, 0.1M sodium Citrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 1.90 Å R-free 0.227
2I47 Crystal structure of catalytic domain of TACE with inhibitor Deposited 2006-08-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；20% PEG4000, 20% isopropanol, 0.1M sodium Citrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 1.90 Å R-free 0.227
2I47 Crystal structure of catalytic domain of TACE with inhibitor Deposited 2006-08-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	ZN ZINC ION × 1 KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；20% PEG4000, 20% isopropanol, 0.1M sodium Citrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 1.90 Å R-free 0.227
2I47 Crystal structure of catalytic domain of TACE with inhibitor Deposited 2006-08-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	ZN ZINC ION × 1 KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；20% PEG4000, 20% isopropanol, 0.1M sodium Citrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 1.90 Å R-free 0.227
2M2F The membran-proximal domain of ADAM17 Deposited 2012-12-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 581–642（62 aa） Fragment：UNP residues 581-642	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7.4；300 K；Ionic strength (raw mmCIF value) 0.15；Pressure ambient NMR sample composition 1.0 mM [U-100% 13C; U-100% 15N] protein, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2OI0 Crystal structure analysis 0f the TNF-a Coverting Enzyme (TACE) in complexed with Aryl-sulfonamide Deposited 2007-01-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 216–477（262 aa） Fragment：TACE Proteinase domain (Residues 216-477)	Mutation：S266A, N452Q	ZN ZINC ION × 1 283 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PGME 550, 0.1M BIS-TRIS, 50 mM CaCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 2.00 Å R-free 0.268
3B92 Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones Deposited 2007-11-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 216–474（259 aa） Fragment：TACE proteinase domain, UNP residues 216-474	Mutation：S266A, N452Q	ZN ZINC ION × 2 440 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEGMME 550, 0.1M BIS-TRIS, 50mM CaCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.280
3E8R Crystal structure of catalytic domain of TACE with hydroxamate inhibitor Deposited 2008-08-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–477（263 aa） Fragment：catalytic domain, UNP residues 215-477	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 615 (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100mM sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.226
3E8R Crystal structure of catalytic domain of TACE with hydroxamate inhibitor Deposited 2008-08-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–477（263 aa） Fragment：catalytic domain, UNP residues 215-477	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 615 (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide × 1 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100mM sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.226
3EDZ Crystal structure of catalytic domain of TACE with hydroxamate inhibitor Deposited 2008-09-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–477（263 aa） Fragment：UNP residues 215-477	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.204
3EDZ Crystal structure of catalytic domain of TACE with hydroxamate inhibitor Deposited 2008-09-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–477（263 aa） Fragment：UNP residues 215-477	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 CIT CITRIC ACID × 1 550 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.204
3EWJ Crystal structure of catalytic domain of TACE with carboxylate inhibitor Deposited 2008-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–477（263 aa） Fragment：catalytic domain, UNP residues 215-477	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K, VAPOR DIFFUSION, HANGING DROP	Resolution 1.80 Å R-free 0.210
3EWJ Crystal structure of catalytic domain of TACE with carboxylate inhibitor Deposited 2008-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–477（263 aa） Fragment：catalytic domain, UNP residues 215-477	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 642 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K, VAPOR DIFFUSION, HANGING DROP	Resolution 1.80 Å R-free 0.210
3G42 Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor Deposited 2009-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG4k, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.10 Å R-free 0.257
3G42 Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor Deposited 2009-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG4k, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.10 Å R-free 0.257
3G42 Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor Deposited 2009-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG4k, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.10 Å R-free 0.257
3G42 Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor Deposited 2009-02-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 212–492（281 aa） Fragment：catalytic domain	Mutation：S266A, N452Q	792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.4；292 K；PEG4k, isopropanol, NaCitrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K	Resolution 2.10 Å R-free 0.257
3KMC Crystal structure of catalytic domain of TACE with tartrate-based inhibitor Deposited 2009-11-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 1.80 Å R-free 0.259
3KMC Crystal structure of catalytic domain of TACE with tartrate-based inhibitor Deposited 2009-11-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 403 (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 1.80 Å R-free 0.259
3KME Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor Deposited 2009-11-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 1.85 Å R-free 0.225
3KME Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor Deposited 2009-11-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, Q452N	ZN ZINC ION × 1 Z59 (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 1.85 Å R-free 0.225
3L0T Crystal structure of catalytic domain of TACE with hydantoin inhibitor Deposited 2009-12-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6k, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.92 Å R-free 0.239
3L0T Crystal structure of catalytic domain of TACE with hydantoin inhibitor Deposited 2009-12-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 IPA ISOPROPYL ALCOHOL × 1 Z94 N-{4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6k, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.92 Å R-free 0.239
3L0V Crystal structure of catalytic domain of TACE with the first hydantoin inhibitor occupying the S1' pocket Deposited 2009-12-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 724 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6k, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.75 Å R-free 0.208
3L0V Crystal structure of catalytic domain of TACE with the first hydantoin inhibitor occupying the S1' pocket Deposited 2009-12-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 724 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6k, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.75 Å R-free 0.208
3LE9 Crystal structure of the catalytic domain of TACE with Indazolinone-phenyl-hydantoin inhibitor Deposited 2010-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 727 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.85 Å R-free 0.230
3LE9 Crystal structure of the catalytic domain of TACE with Indazolinone-phenyl-hydantoin inhibitor Deposited 2010-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 727 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.85 Å R-free 0.230
3LEA Crystal structure of the catalytic domain of TACE with Isoindolinone-biphenyl-hydantoin inhibitor Deposited 2010-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	Z93 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM ACETATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.00 Å R-free 0.219
3LEA Crystal structure of the catalytic domain of TACE with Isoindolinone-biphenyl-hydantoin inhibitor Deposited 2010-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa） Fragment：residues 215-476	Mutation：S266A, V353G, N452Q	Z93 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium × 1 ZN ZINC ION × 1 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM ACETATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.00 Å R-free 0.219
3LGP Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor Deposited 2010-01-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa）	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 50X (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 × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM ACETATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.244
3LGP Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor Deposited 2010-01-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa）	Mutation：S266A, V353G, N452Q	ZN ZINC ION × 1 50X (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 × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM ACETATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.244
3O64 Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides Deposited 2010-07-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 215–476（262 aa） Fragment：TACE	Mutation：S266A, V353G, N452Q	IPA ISOPROPYL ALCOHOL × 1 INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide × 1 ZN ZINC ION × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6K, 10% 2-Propanol, 100mM Sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 1.88 Å R-free 0.218
3O64 Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides Deposited 2010-07-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 215–476（262 aa） Fragment：TACE	Mutation：S266A, V353G, N452Q	IPA ISOPROPYL ALCOHOL × 4 ZN ZINC ION × 1 786 (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 × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；295 K；15% PEG 6K, 10% 2-Propanol, 100mM Sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, temperature 295K	Resolution 1.88 Å R-free 0.218
8CQY Crystal structure of the PTPN3 PDZ domain bound to the PBM TACE C-terminal peptide Deposited 2023-03-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 813–824（12 aa）	Not recorded	NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；20% w/v PEG 3350, 0.2 M NaSCN at pH 7	Resolution 1.70 Å R-free 0.203
8SNL Structure of human ADAM17/iRhom2 sheddase complex Deposited 2023-04-27	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–824（824 aa）	Not recorded	ZN ZINC ION × 1 CA CALCIUM ION × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 2.78 Å
8SNM Structure of mature human ADAM17/iRhom2 sheddase complex in complex with ADAM17 prodomain Deposited 2023-04-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 1–214（214 aa） Chain B 215–824（610 aa）	Not recorded	ZN ZINC ION × 1 CA CALCIUM ION × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.84 Å
8SNN Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 1 Deposited 2023-04-27	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 215–824（610 aa）	Not recorded	CA CALCIUM ION × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 2.32 Å
8SNO Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 2 Deposited 2023-04-27	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 215–824（610 aa）	Not recorded	CA CALCIUM ION × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 2.78 Å
9E6K Fully human monoclonal antibody targeting the cysteine-rich substrate-interacting region of ADAM17 on cancer cells. Deposited 2024-10-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain C 530–644（115 aa）	Not recorded	No recorded non-water small molecule	ELECTRON MICROSCOPY cryo-EM buffer pH 7.4 cryo-EM vitrification conditions Cryogen NITROGEN	Resolution 3.15 Å
9O54 ADAM17 Prodomain-Metalloproteinase Domains bound to MEDI3622 Fab Deposited 2025-04-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 1–477（477 aa）	Not recorded	ZN ZINC ION × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.50 Å
9O58 Zymogen ADAM17-iRhom2 complex bound by the MEDI3622 Fab Deposited 2025-04-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 28–824（797 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 CA CALCIUM ION × 1 ZN ZINC ION × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.53 Å
9Q7Y Zymogen ADAM17- iRhom1 Cytoplasmic Deletion (365) Complex Bound by the MEDI3622 Fab Deposited 2025-08-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 28–698（671 aa）	Not recorded	CA CALCIUM ION × 1 ZN ZINC ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.35 Å
9XY4 Zymogen ADAM17- iRhom1 Cytoplasmic Deletion (370) Complex Bound by the MEDI3622 Fab Deposited 2025-08-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 28–698（671 aa）	Not recorded	CA CALCIUM ION × 1 ZN ZINC ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.12 Å

32 other PDB entries and 57 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	ADA17_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–256； UniProt 219–474

Metalloproteinase inhibitor 3

Homo sapiens

UniProt P35625

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain B； UniProt 24–144	Fragment：N-TIMP-3 (UNP RESIDUES 24-144)	ADAM 17 × 1 （P78536） ZN ZINC ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 4.5；309 K；100 mM sodium acetate/acetic acid, 25% polyethylene glycol 3,350, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 309K	Resolution 2.30 Å R-free 0.284

Other States of the Same Protein in the Database

No other PDB entry for the same UniProt protein was found.

View Construct and Data Evidence

UniProt name	TIMP3_HUMAN
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain B； PDBConstruct 1–121； UniProt 24–144

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3cki
Deposition date deposition_date	2008-03-15
Structure title title	Crystal structure of the TACE-N-TIMP-3 complex
Keywords keywords	;extra-cellular matrix, catalytic zinc, sA-sB loop, Alternative splicing, Cleavage on pair of basic residues, Glycoprotein, Membrane, Metal-binding, Metalloprotease, Notch signaling pathway, Phosphoprotein, Protease, SH3-binding, Transmembrane, Zymogen, Disease mutation, Extracellular matrix, Metalloenzyme inhibitor, Metalloprotease inhibitor, Secreted, Sensory transduction, Vision, Hydrolase, hydrolase inhibitor ;; Hydrolase, hydrolase inhibitor
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	22.00 Å
Radius of gyration Rg (electron density) rg_electron	21.07 Å
Forward intensity I(0) i0	32199000.00
Molecular weight molecular_weight	42959.0 kDa
Excluded volume excluded_volume	53431 Å³
Envelope volume envelope_volume	63706 Å³
Hydration-shell volume shell_volume	24785 Å³
Envelope diameter envelope_diameter	72.4 Å
Shell Rg shell_rg	28.08 Å
Envelope Rg envelope_rg	21.25 Å
Shape Rg shape_rg	21.07 Å
Total Rg total_rg	21.94 Å
Total atoms total_atoms	3011
Residues n_residues	377
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	67.2 Å
Rg (real space) rg_real	21.87 Å
Rg uncertainty (real space) rg_real_error	0.38 Å
I(0) (real space) i0_real	3.2200e+07
I(0) uncertainty (real space) i0_real_error	4.6960e+05
Rg (reciprocal space) rg_reciprocal	21.90 Å
I(0) (reciprocal space) i0_reciprocal	32200000.0000
Solution quality estimate total_estimate	0.8288
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	26.1 Å
Skewness Skewness skewness	0.191
Kurtosis Kurtosis kurtosis	-0.442
Angular range angular_range	— – 0.3600 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	5935000.0000
Real-space data points n_real_points	68
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.926; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	ADAM 17
Molecular weight formula_weight	28954.5 kDa
EC 编号 ec_number	3.4.24.86
Mutation mutation	S266A, N452Q
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	3201

DPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQERS

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
宿主生物 host_organism	Cricetulus griseus

Entity 2 Entity 2 polymer

Description description	Metalloproteinase inhibitor 3
Molecular weight formula_weight	13973.3 kDa
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B

CTCSPSHPQDAFCNSDIVIRAKVVGKKLVKEGPFGTLVYTIKQMKMYRGFTKMPHVQYIHTEASESLCGLKLEVNKYQYLLTGRVYDGKMYTGLCNFVERWDQLTLSQRKGLNYRYHLGCN

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
宿主生物 host_organism	Escherichia coli

Entity 3 Entity 3 non-polymer

Description description	ZINC ION
Molecular weight formula_weight	65.4 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	SODIUM ION
Molecular weight formula_weight	23.0 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	190

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d3ckia_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.92 — Zincin-like
Superfamily Superfamily superfamily	d.92.1 — Metalloproteases ('zincins'), catalytic domain
Family Family family	d.92.1.10 — TNF-alpha converting enzyme, TACE, catalytic domain

Domain ID domain_id	d3ckib_
Class class	b — All beta proteins
Fold Fold fold	b.40 — OB-fold
Superfamily Superfamily superfamily	b.40.3 — TIMP-like
Family Family family	b.40.3.0 — automated matches

CATH v4.4 (2 domains)

Domain ID domain_id	3ckiA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	390 — Collagenase (Catalytic Domain)
Homologous superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

Domain ID domain_id	3ckiB00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily	120 —

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8. Citations (1)

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Unit-cell length a length_a	70.447 Å
Unit-cell length b length_b	70.447 Å
Unit-cell length c length_c	156.728 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 43 21 2
Space-group number int_tables_number	96
Crystal system crystal_system	—

Resolution resolution	2.300 Å
Low-resolution limit resolution_low	19.590 Å
R factor r_factor	0.2340
R_work r_work	0.2340
R_free r_free	0.2840

fit	/app/data/saxs_computation/ck/3cki/3cki.fit
pddf	/app/data/pr_computation/ck/3cki/3cki.pr.out
profile	/app/data/saxs_computation/ck/3cki/3cki.dat

Crystal structure of the TACE-N-TIMP-3 complex

1. Protein Identity and Related Structures Protein Identity & Related Structures

ADAM 17

State in the Current Structure

Other States of the Same Protein in the Database

Metalloproteinase inhibitor 3

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 water

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)