Structure of PDB 3kmc Chain B Binding Site BS02

Receptor Information
>3kmc 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 ID403
InChIInChI=1S/C20H24ClN3O4S/c21-15-5-1-2-6-16(15)23-9-11-24(12-10-23)20(28)18(26)17(25)19(27)22-8-7-14-4-3-13-29-14/h1-6,13,17-18,25-26H,7-12H2,(H,22,27)/t17-,18-/m1/s1
InChIKeyAZEKZZSSVLIPCQ-QZTJIDSGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)N2CCN(CC2)C(=O)C(C(C(=O)NCCc3cccs3)O)O)Cl
OpenEye OEToolkits 1.7.0c1ccc(c(c1)N2CCN(CC2)C(=O)[C@@H]([C@H](C(=O)NCCc3cccs3)O)O)Cl
CACTVS 3.352O[C@H]([C@@H](O)C(=O)N1CCN(CC1)c2ccccc2Cl)C(=O)NCCc3sccc3
CACTVS 3.352O[CH]([CH](O)C(=O)N1CCN(CC1)c2ccccc2Cl)C(=O)NCCc3sccc3
FormulaC20 H24 Cl N3 O4 S
Name(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
ChEMBLCHEMBL605764
DrugBank
ZINCZINC000035984497
PDB chain3kmc 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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PDB3kmc The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T347 G349 H405 E406 H409 H415 V434 Y436 A439 V440
Binding residue
(residue number reindexed from 1)		T128 G130 H186 E187 H190 H196 V215 Y217 A220 V221
Annotation score1
Binding affinityMOAD: Ki=400nM
BindingDB: Ki=400nM
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:3kmc, PDBe:3kmc, PDBj:3kmc
PDBsum3kmc
PubMed20022498
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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