Structure of PDB 3e8r Chain A Binding Site BS02

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 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 A Residue 486 [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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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 P437 A439
Binding residue
(residue number reindexed from 1)		T130 L131 G132 E177 L180 H184 E185 H188 H194 Y212 V213 P216 A218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.74,Ki=0.18nM
BindingDB: 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

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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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