Structure of PDB 3ehx Chain A Binding Site BS06

Receptor Information
>3ehx 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 IDBDL
InChIInChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyFBSVJQQVDISETN-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccccc2
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c2ccc(c1ccccc1)cc2)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccccc2
CACTVS 3.341CC(C)C[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O
FormulaC18 H21 N O4 S
NameN-(biphenyl-4-ylsulfonyl)-D-leucine;
(R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid
ChEMBL
DrugBankDB07446
ZINC
PDB chain3ehx Chain A Residue 0 [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]
PDB3ehx 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 H218 E219 H222 H228 V235 F237 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		I75 L76 A77 H113 E114 H117 H123 V130 F132 P133 T134 Y135
Annotation score1
Binding affinityMOAD: Ki=25nM
PDBbind-CN: -logKd/Ki=7.60,Ki=25nM
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:3ehx, PDBe:3ehx, PDBj:3ehx
PDBsum3ehx
PubMed19275207
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

[Back to BioLiP]