Structure of PDB 3l0v Chain B Binding Site BS02

Receptor Information
>3l0v Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDN
AGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLE
QFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGRANSHGGVCPKAYYS
PVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLA
ECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQ
ER
Ligand information
Ligand ID724
InChIInChI=1S/C13H14N4O4/c1-13(11(19)14-12(20)15-13)6-17-10(18)8-5-7(21-2)3-4-9(8)16-17/h3-5,16H,6H2,1-2H3,(H2,14,15,19,20)/t13-/m1/s1
InChIKeyPIEMRKVLYXWKFP-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC
OpenEye OEToolkits 1.7.0C[C@]1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC
CACTVS 3.352COc1ccc2NN(C[C]3(C)NC(=O)NC3=O)C(=O)c2c1
CACTVS 3.352COc1ccc2NN(C[C@@]3(C)NC(=O)NC3=O)C(=O)c2c1
FormulaC13 H14 N4 O4
Name(5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione;
5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL]-5-METHYL-2,4-IMIDAZOLIDINEDIONE
ChEMBL
DrugBank
ZINCZINC000034639608
PDB chain3l0v Chain B Residue 485 [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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PDB3l0v Discovery and SAR of hydantoin TACE inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		T347 L348 G349 L401 V402 H405 E406 H409 H415 P437 A439
Binding residue
(residue number reindexed from 1)		T128 L129 G130 L180 V181 H184 E185 H188 H194 P216 A218
Annotation score1
Binding affinityMOAD: Ki=23nM
BindingDB: Ki=23nM
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:3l0v, PDBe:3l0v, PDBj:3l0v
PDBsum3l0v
PubMed20172725
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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