Structure of PDB 3i7g Chain A Binding Site BS06

Receptor Information
>3i7g Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTFMLPDD
DVQGIQSLYGPGDED
Ligand information
Ligand ID732
InChIInChI=1S/C20H23ClN2O3/c1-22-20(25)18(14-5-3-2-4-6-14)23-19(24)17-12-11-16(26-17)13-7-9-15(21)10-8-13/h7-12,14,18H,2-6H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeySOSADZXKACRLDA-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3
CACTVS 3.352CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3
OpenEye OEToolkits 1.7.0CNC(=O)C(C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl
ACDLabs 11.02O=C(c2oc(c1ccc(Cl)cc1)cc2)NC(C(=O)NC)C3CCCCC3
OpenEye OEToolkits 1.7.0CNC(=O)[C@H](C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl
FormulaC20 H23 Cl N2 O3
Name5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
ChEMBLCHEMBL577910
DrugBank
ZINCZINC000044667949
PDB chain3i7g Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i7g Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G183 L185 H222 E223 L239 F241 I243
Binding residue
(residue number reindexed from 1)		G80 L82 H119 E120 L136 F138 I140
Annotation score1
Binding affinityMOAD: ic50=430nM
PDBbind-CN: -logKd/Ki=6.37,IC50=430nM
BindingDB: IC50=430nM
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:3i7g, PDBe:3i7g, PDBj:3i7g
PDBsum3i7g
PubMed19692239
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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