Structure of PDB 2i47 Chain C Binding Site BS02

Receptor Information
>2i47 Chain C (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNA
GFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQ
FSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYY
SPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL
AECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECF
QERS
Ligand information
Ligand IDKGY
InChIInChI=1S/C22H27N3O8S2/c1-4-5-14-32-18-6-8-19(9-7-18)34(28,29)15-22(21(26)23-27)10-12-25(13-11-22)35(30,31)20-16(2)24-33-17(20)3/h6-9,27H,10-15H2,1-3H3,(H,23,26)
InChIKeyBIGQJQKSDHOEOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=O)(=O)c3c(noc3C)C)C(=O)NO
ACDLabs 10.04O=S(=O)(c1c(onc1C)C)N3CCC(C(=O)NO)(CS(=O)(=O)c2ccc(OCC#CC)cc2)CC3
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O)NO
FormulaC22 H27 N3 O8 S2
Name4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE
ChEMBLCHEMBL234567
DrugBank
ZINCZINC000028816892
PDB chain2i47 Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i47 Identification of potent and selective TACE inhibitors via the S1 pocket.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T347 L348 G349 E398 L401 V402 H405 E406 H409 H415 P437 A439 V440
Binding residue
(residue number reindexed from 1)		T127 L128 G129 E178 L181 V182 H185 E186 H189 H195 P217 A219 V220
Annotation score1
Binding affinityMOAD: ic50=2.2nM
BindingDB: IC50=2.2nM
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:2i47, PDBe:2i47, PDBj:2i47
PDBsum2i47
PubMed17064892
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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