Structure of PDB 3kme Chain B Binding Site BS02

Receptor Information
>3kme Chain B (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
QFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPRANSHGGVCPKAY
YSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDG
LAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQEC
FQER
Ligand information
Ligand IDZ59
InChIInChI=1S/C19H22N2O4S/c22-16(18(24)20-12-14-8-5-11-26-14)17(23)19(25)21-10-4-9-15(21)13-6-2-1-3-7-13/h1-3,5-8,11,15-17,22-23H,4,9-10,12H2,(H,20,24)/t15-,16-,17-/m1/s1
InChIKeyIJWSOCHVNGQZGZ-BRWVUGGUSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2ccccc2)C(=O)NCc3sccc3
CACTVS 3.352O[CH]([CH](O)C(=O)N1CCC[CH]1c2ccccc2)C(=O)NCc3sccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2CCCN2C(=O)C(C(C(=O)NCc3cccs3)O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@H]2CCCN2C(=O)[C@@H]([C@H](C(=O)NCc3cccs3)O)O
FormulaC19 H22 N2 O4 S
Name(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
ChEMBL
DrugBank
ZINCZINC000058650851
PDB chain3kme Chain B Residue 485 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3kme The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G349 H405 E406 H409 H415 V434 Y436 I438 A439 V440
Binding residue
(residue number reindexed from 1)		G130 H186 E187 H190 H196 V215 Y217 I219 A220 V221
Annotation score1
Binding affinityMOAD: Ki=725nM
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
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Biological Process
External links
PDB RCSB:3kme, PDBe:3kme, PDBj:3kme
PDBsum3kme
PubMed20022498
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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