Structure of PDB 3usn Chain A Binding Site BS06

Receptor Information
>3usn Chain A (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYGPPP
Ligand information
Ligand IDATT
InChIInChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
InChIKeyRKWXKADYTDWZIJ-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)C(Cc1ccccc1)NC(=O)Nc2nnc(s2)S
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
OpenEye OEToolkits 1.5.0CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2nnc(s2)S
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
ACDLabs 10.04O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2
FormulaC13 H15 N5 O2 S2
Name2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE
ChEMBLCHEMBL249847
DrugBankDB07390
ZINCZINC000006379443
PDB chain3usn Chain A Residue 174 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3usn Solution structures of stromelysin complexed to thiadiazole inhibitors.
ResolutionN/A
Binding residue
(original residue number in PDB)		F4 A83 A85 A87 E120 H123
Binding residue
(residue number reindexed from 1)		F4 A83 A85 A87 E120 H123
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,Ki=710nM
BindingDB: Ki=710nM
Enzymatic activity
Catalytic site (original residue number in PDB) H119 E120 H123 H129
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.17: stromelysin 1.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3usn, PDBe:3usn, PDBj:3usn
PDBsum3usn
PubMed9827994
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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