3B92

Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004222	molecular_function	metalloendopeptidase activity
A	0006508	biological_process	proteolysis
A	0008237	molecular_function	metallopeptidase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 502

Chain	Residue
A	HIS405
A	HIS409
A	HIS415
A	440501

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site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN A 503

Chain	Residue
A	ASP342
A	PHE343
A	ASN389
A	TYR390
A	HOH566

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site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 440 A 501

Chain	Residue
A	GLY346
A	THR347
A	LEU348
A	GLY349
A	GLU398
A	LEU401
A	HIS405
A	GLU406
A	HIS415
A	PRO437
A	ALA439
A	VAL440
A	ZN502
A	HOH524
A	HOH676

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Functional Information from PROSITE/UniProt

site_id	PS00142
Number of Residues	10
Details	ZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. VTTHELGHNF

Chain	Residue	Details
A	VAL402-PHE411

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU00276, ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:9520379

Chain	Residue	Details
A	GLU406

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site_id	SWS_FT_FI2
Number of Residues	3
Details	BINDING: BINDING => ECO:0000269|PubMed:9520379

Chain	Residue	Details
A	HIS405
A	HIS409
A	HIS415

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255

Chain	Residue	Details
A	ASN264
A	GLN452

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