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Structure of PDB 1bqo Chain B Binding Site BS06

Receptor Information
>1bqo Chain B (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYGPPPDSPET
Ligand information
Ligand IDN25
InChIInChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
InChIKeyMCSWSPNUKWMZHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N2C(N(CC(C)(C2)C)S(=O)(=O)c3ccc(OC)cc3)C(=O)NO
OpenEye OEToolkits 1.5.0CC1(CN(C(N(C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0CC1(C[N@](C([N@](C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C
FormulaC21 H27 N3 O8 S2
Name1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE
ChEMBLCHEMBL115727
DrugBank
ZINCZINC000003873570
PDB chain1bqo Chain B Residue 401 [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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PDB1bqo Discovery of potent, achiral matrix metalloproteinase inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V163 L164 A165 H166 H201 E202 H205 H211
Binding residue
(residue number reindexed from 1)		V81 L82 A83 H84 H119 E120 H123 H129
Annotation score1
Binding affinityMOAD: ic50=18.4nM
PDBbind-CN: -logKd/Ki=7.74,IC50=18.4nM
BindingDB: IC50=18nM,Ki=18nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1bqo, PDBe:1bqo, PDBj:1bqo
PDBsum1bqo
PubMed9733482
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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