3B92: Adam 17

Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones. Determined by X-ray diffraction at 2.0 Å resolution. Released 18 Dec 2007.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,317
Mol. weight: 29.65 kDa
Ligands: 440, ZN
Released: 18 Dec 2007

Explore 3B92 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3B92 contains 14 α-helices and 10 β-strands across 1 chain. 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: 14 helices, 10 β-strands

Element	Residues	Length	Sheet
α-helix	220-222	3
β-strand	224-231	8	1
α-helix	233-238	6
α-helix	244-263	20
β-strand	276-284	9	1
α-helix	288-290	3
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
β-strand	368-370	3	2
β-strand	377-379	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	413-417	5
α-helix	421-423	3
α-helix	427-429	3
α-helix	439-440	2
α-helix	452-469	18
β-strand	471	1	1

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Adam 17	A	protein	259	Homo sapiens	P78536 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3B92_1 ADAM 17 (chains A)
ADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGY
GIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLA
HLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTIL
TKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSK
QSIYKTIESKAQECFQERS

Ligands and cofactors

ID	Name	Formula	Copies
440	3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol	C13 H16 O3 S2	1
ZN	Zinc ion	Zn	2

Primary citation

Novel thiol-based TACE inhibitors. Part 2: Rational design, synthesis, and SAR of thiol-containing aryl sulfones. Bandarage, U.K., Wang, T., Come, J.H. et al. Bioorg Med Chem Lett (2008) 18:44-48. DOI 10.1016/j.bmcl.2007.11.014 · 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…
2I47 1.9 Å, Crystal structure of catalytic domain of TACE with inhibitor
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…

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