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3kme

Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor

Method: X-RAY DIFFRACTION Dmax: 100.6 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

TNF-alpha-converting enzyme

Homo sapiens

UniProt P78536

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 215–476 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
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 215–476 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

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 3KME 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 mutation/modification 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 mutation/modification 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
3CKI Crystal structure of the TACE-N-TIMP-3 complex Deposited 2008-03-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 219–474（256 aa） Fragment：TACE catalytic domain (UNP RESIDUES 219-474)
Mutation：S266A, N452Q 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
3E8R Crystal structure of catalytic domain of TACE with hydroxamate inhibitor Deposited 2008-08-20 Different construct 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 ligand/ion 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 ligand/ion 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
3L0T Crystal structure of catalytic domain of TACE with hydantoin inhibitor Deposited 2009-12-10 Different mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 56 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 1–262； UniProt 215–476 Author chain B； PDBConstruct 1–262； UniProt 215–476

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

SAXS profile for 3kme

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 3kme
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2. Structure Basics 2. Structure Basics

Entry ID entry_id3kme
Deposition date deposition_date2009-11-10
Structure title titleCrystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor
Keywords keywords;A disintegrin and metalloproteinase domain 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease, Cleavage on pair of basic residues, Glycoprotein, Membrane, Metal-binding, Metalloprotease, Notch signaling pathway, Phosphoprotein, Protease, Zymogen, HYDROLASE ;; HYDROLASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier30.91 Å
Radius of gyration Rg (electron density) rg_electron30.87 Å
Forward intensity I(0) i052848200.00
Molecular weight molecular_weight56141.0 kDa
Excluded volume excluded_volume69574 ų
Envelope volume envelope_volume87110 ų
Hydration-shell volume shell_volume25092 ų
Envelope diameter envelope_diameter108.1 Å
Shell Rg shell_rg35.44 Å
Envelope Rg envelope_rg30.74 Å
Shape Rg shape_rg30.86 Å
Total Rg total_rg31.28 Å
Total atoms total_atoms3944
Residues n_residues507
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax100.6 Å
Rg (real space) rg_real31.25 Å
Rg uncertainty (real space) rg_real_error0.82 Å
I(0) (real space) i0_real5.2850e+07
I(0) uncertainty (real space) i0_real_error7.6730e+05
Rg (reciprocal space) rg_reciprocal31.11 Å
I(0) (reciprocal space) i0_reciprocal52840000.0000
Solution quality estimate total_estimate0.7789
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary25.6 Å
Skewness Skewness skewness0.470
Kurtosis Kurtosis kurtosis-0.662
Angular range angular_range— – 0.2550 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha14590000.0000
Real-space data points n_real_points52
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.647; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.523; Smooth: 0.657
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (6)

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd3kmea_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.92 — Zincin-like
Superfamily Superfamily superfamilyd.92.1 — Metalloproteases ('zincins'), catalytic domain
Family Family familyd.92.1.10 — TNF-alpha converting enzyme, TACE, catalytic domain
Domain ID domain_idd3kmeb_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.92 — Zincin-like
Superfamily Superfamily superfamilyd.92.1 — Metalloproteases ('zincins'), catalytic domain
Family Family familyd.92.1.10 — TNF-alpha converting enzyme, TACE, catalytic domain

CATH v4.4 (2 domains)

Domain ID domain_id3kmeA00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology390 — Collagenase (Catalytic Domain)
Homologous superfamily homologous superfamily10 — Collagenase (Catalytic Domain)
Domain ID domain_id3kmeB00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology390 — Collagenase (Catalytic Domain)
Homologous superfamily homologous superfamily10 — Collagenase (Catalytic Domain)
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8. Citations (1)

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9. Files and Curves (10)