Structure of PDB 3edz Chain B Binding Site BS02

Receptor Information
>3edz 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 ID550
InChIInChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
InChIKeyHJWMYFBKJRVWJY-YKSBVNFPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
CACTVS 3.341COC(=O)[C]1(C[CH]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)C[C@@]4(C[C@@H]4C(=O)NO)C(=O)OC
ACDLabs 10.04O=C(NO)C1CC1(C(=O)OC)Cc4ccc(OCc2c3ccccc3nc(c2)C)cc4
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)CC4(CC4C(=O)NO)C(=O)OC
FormulaC24 H24 N2 O5
Namemethyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
ChEMBLCHEMBL410462
DrugBankDB07147
ZINCZINC000029135377
PDB chain3edz Chain B Residue 1 [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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PDB3edz 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)		G346 T347 G349 L401 H405 E406 H409 H415 Y436 A439 S441 G442
Binding residue
(residue number reindexed from 1)		G127 T128 G130 L182 H186 E187 H190 H196 Y217 A220 S222 G223
Annotation score1
Binding affinityBindingDB: Ki=8nM
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:3edz, PDBe:3edz, PDBj:3edz
PDBsum3edz
PubMed18835710
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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