Structure of PDB 3elm Chain A Binding Site BS07

Receptor Information
>3elm Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYFMLPDDD
VQGIQSLYGPGDED
Ligand information
Ligand ID24F
InChIInChI=1S/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/m1/s1
InChIKeyGYETWAWIKBOMPE-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(O)=O
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(=O)O
CACTVS 3.341CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[CH](C3CCN(CC3)C(=O)OC(C)C)C(O)=O
ACDLabs 10.04O=S(=O)(c2sc(c1ccc(OCC)cc1)cc2)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(C3CCN(CC3)C(=O)OC(C)C)C(=O)O
FormulaC23 H30 N2 O7 S2
Name(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
ChEMBLCHEMBL466059
DrugBank
ZINCZINC000039193938
PDB chain3elm Chain A Residue 400 [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]
PDB3elm Discovery of potent, selective, and orally active carboxylic acid based inhibitors of matrix metalloproteinase-13
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y176 L184 A186 H187 A188 V219 H222 E223 H226 H232 L239 F241 I243 Y244
Binding residue
(residue number reindexed from 1)		Y73 L81 A83 H84 A85 V116 H119 E120 H123 H129 L136 F138 I140 Y141
Annotation score1
Binding affinityMOAD: Ki=0.19nM
PDBbind-CN: -logKd/Ki=9.72,Ki=0.19nM
BindingDB: IC50=0.5nM,Ki=0.19nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.-
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:3elm, PDBe:3elm, PDBj:3elm
PDBsum3elm
PubMed19422229
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

[Back to BioLiP]