Structure of PDB 3ehy Chain A Binding Site BS06

Receptor Information
>3ehy Chain A (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTG
MADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTT
HSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDI
RGIQSLYG
Ligand information
Ligand IDTBL
InChIInChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyXTCIPBHRVYICGT-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N[CH](C)C(O)=O
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N[C@H](C)C(O)=O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1ccc(OC)cc1)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)OC
FormulaC10 H13 N O5 S
NameN-[(4-methoxyphenyl)sulfonyl]-D-alanine;
(R)-2-(4-methoxyphenylsulfonamido)propanoic acid
ChEMBL
DrugBankDB08599
ZINCZINC000000091137
PDB chain3ehy Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ehy Biotin-tagged probes for MMP expression and activation: design, synthesis, and binding properties
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 L214 H218 E219 H222 H228 Y240
Binding residue
(residue number reindexed from 1)		I75 L76 A77 L109 H113 E114 H117 H123 Y135
Annotation score1
Binding affinityMOAD: Ki=1.4uM
PDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
Enzyme Commision number 3.4.24.65: macrophage elastase.
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:3ehy, PDBe:3ehy, PDBj:3ehy
PDBsum3ehy
PubMed19275207
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

[Back to BioLiP]