Structure of PDB 3l0t Chain B Binding Site BS02

Receptor Information
>3l0t 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 IDZ94
InChIInChI=1S/C11H11N3O3/c1-6(15)12-8-4-2-7(3-5-8)9-10(16)14-11(17)13-9/h2-5,9H,1H3,(H,12,15)(H2,13,14,16,17)/t9-/m0/s1
InChIKeyGUTQNQMNYWTMBT-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)Nc1ccc(cc1)[CH]2NC(=O)NC2=O
OpenEye OEToolkits 1.7.0CC(=O)Nc1ccc(cc1)[C@H]2C(=O)NC(=O)N2
CACTVS 3.352CC(=O)Nc1ccc(cc1)[C@@H]2NC(=O)NC2=O
OpenEye OEToolkits 1.7.0CC(=O)Nc1ccc(cc1)C2C(=O)NC(=O)N2
FormulaC11 H11 N3 O3
NameN-{4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide;
2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID
ChEMBL
DrugBank
ZINCZINC000039334731
PDB chain3l0t Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l0t Discovery and SAR of hydantoin TACE inhibitors.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		H405 E406 H409 H415
Binding residue
(residue number reindexed from 1)		H186 E187 H190 H196
Annotation score1
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:3l0t, PDBe:3l0t, PDBj:3l0t
PDBsum3l0t
PubMed20172725
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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