Structure of PDB 1d7x Chain B Binding Site BS06

Receptor Information
>1d7x 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 IDSPC
InChIInChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
InChIKeyOJLWCTMBGWSVFC-JOYOIKCWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N2C(C(=O)NO)CC(NOC)C2
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@@]2CC(C[C@@H]2C(=O)NO)NOC
CACTVS 3.341CON[CH]1C[CH](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NOC
CACTVS 3.341CON[C@H]1C[C@@H](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO
FormulaC13 H19 N3 O6 S
NameN-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE
ChEMBL
DrugBankDB01877
ZINCZINC000005888057
PDB chain1d7x Chain B Residue 901 [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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PDB1d7x Design, synthesis, and biological evaluation of matrix metalloproteinase inhibitors derived from a modified proline scaffold.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V663 L664 A665 H701 E702 H705 H711 L722 Y723
Binding residue
(residue number reindexed from 1)		V81 L82 A83 H119 E120 H123 H129 L140 Y141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) H701 E702 H705 H711
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1d7x, PDBe:1d7x, PDBj:1d7x
PDBsum1d7x
PubMed10639284
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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