2I47: Catalytic domain of TACE with inhibitor

Crystal structure of catalytic domain of TACE with inhibitor. Determined by X-ray diffraction at 1.9 Å resolution. Released 5 Dec 2006.

Method: X-ray diffraction
Resolution: 1.9 Å
Organism: Homo sapiens
Chains: 4
Atoms: 8,926
Mol. weight: 132.5 kDa
Ligands: ZN, INN, KGY
Released: 5 Dec 2006

Explore 2I47 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

2I47 contains 50 α-helices and 42 β-strands across 4 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 13 helices, 10 β-strands

Element	Residues	Length	Sheet
β-strand	224-231	8	1
α-helix	233-238	6
α-helix	244-263	20
β-strand	276-284	9	1
α-helix	314-324	11
α-helix	326-329	4
β-strand	334-339	6	1
α-helix	344-346	3
β-strand	349-351	3	1
α-helix	352-354	3
β-strand	369-371	3	2
β-strand	376-378	3	2
β-strand	382-386	5	1
β-strand	388-389	2	3
β-strand	392-393	2	3
α-helix	394-395	2
α-helix	396-410	15
α-helix	415-418	4
α-helix	427-429	3
α-helix	439-440	2
α-helix	445-448	4
α-helix	452-469	18
β-strand	471	1	1

Chain B: 12 helices, 10 β-strands

Element	Residues	Length	Sheet
β-strand	224-231	8	4
α-helix	233-238	6
α-helix	244-263	20
β-strand	276-284	9	4
α-helix	288-290	3
α-helix	314-324	11
α-helix	326-329	4
β-strand	334-339	6	4
α-helix	344-346	3
β-strand	349-351	3	4
α-helix	352-354	3
β-strand	369-371	3	5
β-strand	376-378	3	5
β-strand	382-386	5	4
β-strand	388-389	2	6
β-strand	392-393	2	6
α-helix	394-395	2
α-helix	396-410	15
α-helix	415-418	4
α-helix	439-440	2
α-helix	452-469	18
β-strand	471	1	4

Chain C: 12 helices, 10 β-strands

Element	Residues	Length	Sheet
β-strand	222-231	10	7
α-helix	233-238	6
α-helix	244-263	20
β-strand	276-284	9	7
α-helix	288-290	3
α-helix	314-324	11
α-helix	326-329	4
β-strand	334-339	6	7
α-helix	344-346	3
β-strand	349-351	3	7
β-strand	369-371	3	8
β-strand	376-378	3	8
β-strand	382-386	5	7
β-strand	388-389	2	9
β-strand	392-393	2	9
α-helix	394-395	2
α-helix	396-410	15
α-helix	415-417	3
α-helix	427-429	3
α-helix	445-448	4
α-helix	452-469	18
β-strand	471-472	2	7

Chain D: 13 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	224-231	8	10
α-helix	233-238	6
α-helix	244-263	20
β-strand	276-284	9	10
α-helix	288	1
β-strand	289	1	11
α-helix	290	1
β-strand	300	1	11
α-helix	314-329	16
β-strand	334-339	6	10
α-helix	344-346	3
β-strand	349-351	3	10
β-strand	369-370	2	12
β-strand	377-378	2	12
β-strand	382-386	5	10
β-strand	388-389	2	13
β-strand	392-393	2	13
α-helix	394-395	2
α-helix	396-410	15
α-helix	415-417	3
α-helix	427-429	3
α-helix	439-440	2
α-helix	445-448	4
α-helix	452-469	18
β-strand	471	1	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Adam 17	A, B, C, D	protein	288	Homo sapiens	P78536 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>2I47_1 ADAM 17 (chains A, B, C, D)
VKRRADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAG
FKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASK
VCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYG
KTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFS
QCSKQSIYKTIESKAQECFQERSNKVCGNSRVDEGEECDPGSHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
ZN	Zinc ion	Zn	4
INN	N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(…	C19 H37 N5 O5	2
KGY	4-({[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-dimethylisoxazol-4-yl)…	C22 H27 N3 O8 S2	2

Primary citation

Identification of potent and selective TACE inhibitors via the S1 pocket. Condon, J.S., Joseph-McCarthy, D., Levin, J.I. et al. Bioorg Med Chem Lett (2007) 17:34-39. DOI 10.1016/j.bmcl.2006.10.004 · PubMed

Other PDB entries of the same protein (UniProt P78536 (AlphaFold model), which also has an AlphaFold model), best resolution first:

2DDF 1.7 Å, Crystal structure of TACE in complex with TAPI-2
8CQY 1.7 Å, Crystal structure of the PTPN3 PDZ domain bound to the PBM TACE C-terminal peptide
3L0V 1.75 Å, Crystal structure of catalytic domain of TACE with the first hydantoin inhibitor…
3EWJ 1.8 Å, Crystal structure of catalytic domain of TACE with carboxylate inhibitor
3KMC 1.8 Å, Crystal structure of catalytic domain of TACE with tartrate-based inhibitor
3KME 1.85 Å, Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor
3LE9 1.85 Å, Crystal structure of the catalytic domain of TACE with Indazolinone-phenyl-hydantoin…
3O64 1.88 Å, Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Bas…
3E8R 1.9 Å, Crystal structure of catalytic domain of TACE with hydroxamate inhibitor
3EDZ 1.9 Å, Crystal structure of catalytic domain of TACE with hydroxamate inhibitor
3LGP 1.9 Å, Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based…
3L0T 1.92 Å, Crystal structure of catalytic domain of TACE with hydantoin inhibitor

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