Structure of PDB 3g42 Chain D Binding Site BS01

Receptor Information
>3g42 Chain D (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDN
AGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLE
QFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAY
YSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDG
LAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQEC
FQER
Ligand information
Ligand ID792
InChIInChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeySFVPXERGVLDWIS-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(O)=O
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N[CH](Cc2c[nH]c3ccc(C)cc23)C(O)=O
ACDLabs 10.04O=S(=O)(c1ccc(OCC#CC)cc1)NC(C(=O)O)Cc3c2cc(ccc2nc3)C
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)N[C@H](Cc2c[nH]c3c2cc(cc3)C)C(=O)O
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)NC(Cc2c[nH]c3c2cc(cc3)C)C(=O)O
FormulaC22 H22 N2 O5 S
NameN-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
ChEMBLCHEMBL527018
DrugBankDB07233
ZINCZINC000038225899
PDB chain3g42 Chain D Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3g42 Synthesis and activity of tryptophan sulfonamide derivatives as novel non-hydroxamate TNF-alpha converting enzyme (TACE) inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T347 G349 E398 L401 H405 E406 H409 H415 A439 V440
Binding residue
(residue number reindexed from 1)		T128 G130 E179 L182 H186 E187 H190 H196 A220 V221
Annotation score1
Binding affinityMOAD: ic50=0.14uM
BindingDB: IC50=140nM
Enzymatic activity
Enzyme Commision number 3.4.24.86: ADAM 17 endopeptidase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3g42, PDBe:3g42, PDBj:3g42
PDBsum3g42
PubMed19410464
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

[Back to BioLiP]