Structure of PDB 2usn Chain A Binding Site BS06

Receptor Information
>2usn Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYG
Ligand information
Ligand IDIN8
InChIInChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
InChIKeyAWAKNMKLVLWIIQ-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)N[C@H](CC(=O)Nc2nnc(s2)S)c3ccccc3
CACTVS 3.341Sc1sc(NC(=O)C[CH](NC(=O)OCc2ccccc2)c3ccccc3)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)NC(CC(=O)Nc2nnc(s2)S)c3ccccc3
ACDLabs 10.04O=C(Nc1nnc(S)s1)CC(c2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341Sc1sc(NC(=O)C[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)nn1
FormulaC19 H18 N4 O3 S2
Name[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER;
PNU-141803
ChEMBL
DrugBankDB07987
ZINCZINC000006475185
PDB chain2usn Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2usn Structural characterizations of nonpeptidic thiadiazole inhibitors of matrix metalloproteinases reveal the basis for stromelysin selectivity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F86 Y155 H166 A167 Y168 A169 E202 H205 H211
Binding residue
(residue number reindexed from 1)		F4 Y73 H84 A85 Y86 A87 E120 H123 H129
Annotation score1
Binding affinityMOAD: Ki=0.31uM
PDBbind-CN: -logKd/Ki=6.51,Ki=0.31uM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 E202 H205 H211
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2usn, PDBe:2usn, PDBj:2usn
PDBsum2usn
PubMed9792098
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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