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Receptor Information

>3ewj Chain B (length=255) 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
FQERS

Ligand ID

642

InChI

InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1

InChIKey

BFZXMIUWGSTUAL-ZSOKXDGFSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C5NC(c4ccc(OCc2c3ccccc3nc(c1ccccc1)c2)cc4)CC56C(C(=O)O)C6
CACTVS 3.341	OC(=O)[C@H]1C[C@@]12C[C@H](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6ccccc6)cc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)[C@@H]5C[C@@]6(C[C@@H]6C(=O)O)C(=O)N5
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)C5CC6(CC6C(=O)O)C(=O)N5
CACTVS 3.341	OC(=O)[CH]1C[C]12C[CH](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6ccccc6)cc3

Formula

C29 H24 N2 O4

Name

(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

PDB chain

3ewj Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3ewj Discovery of novel spirocyclopropyl hydroxamate and carboxylate compounds as TACE inhibitors.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	T347 L348 E398 L401 H405 E406 H409 H415 Y433 Y436 P437 I438 A439 V440 G442 N447
Binding residue (residue number reindexed from 1)	T128 L129 E179 L182 H186 E187 H190 H196 Y214 Y217 P218 I219 A220 V221 G223 N228
Annotation score	1
Binding affinity	MOAD: Ki=143nM

Enzyme Commision number

3.4.24.86: ADAM 17 endopeptidase.

	Molecular Function
GO:0004222	metalloendopeptidase activity
GO:0008237	metallopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:3ewj, PDBe:3ewj, PDBj:3ewj
PDBsum	3ewj
PubMed	19054672
UniProt	P78536\|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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Structure of PDB 3ewj Chain B Binding Site BS02