Structure of PDB 3e8r Chain A Binding Site BS01

Receptor Information
>3e8r Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAW
DNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKML
LEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPHGGVCPKAYYS
PVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLA
ECAPNEDQGGKYVMYPIAGDHENNKMFSQCSKQSIYKTIESKAQECFQER
S
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3e8r Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e8r Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H405 H409 H415
Binding residue
(residue number reindexed from 1)		H184 H188 H194
Annotation score4
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3e8r, PDBe:3e8r, PDBj:3e8r
PDBsum3e8r
PubMed18835710
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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