Structure of PDB 3e8r Chain B Binding Site BS02

Receptor Information
>3e8r 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 ID615
InChIInChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1
InChIKeyBKHGWMSYWJIRLD-LXFBAYGMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)C1CC1(C(=O)N)Cc5ccc(OCc2c4ccccc4nc(c2)c3ccccc3)cc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)CC5(CC5C(=O)NO)C(=O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)CC5(C[C@@H]5C(=O)NO)C(=O)N
CACTVS 3.341NC(=O)[C]1(C[CH]1C(=O)NO)Cc2ccc(OCc3cc(nc4ccccc34)c5ccccc5)cc2
CACTVS 3.341NC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(nc4ccccc34)c5ccccc5)cc2
FormulaC28 H25 N3 O4
Name(1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide
ChEMBLCHEMBL461221
DrugBank
ZINCZINC000040393256
PDB chain3e8r Chain B Residue 486 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		T347 L348 G349 E398 L401 H405 E406 H409 H415 Y433 V434 Y436 P437 A439 V440 G442 N447
Binding residue
(residue number reindexed from 1)		T128 L129 G130 E179 L182 H186 E187 H190 H196 Y214 V215 Y217 P218 A220 V221 G223 N228
Annotation score1
Binding affinityBindingDB: Ki=0.180000nM
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:3e8r, PDBe:3e8r, PDBj:3e8r
PDBsum3e8r
PubMed18835710
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

[Back to BioLiP]