Structure of PDB 2yig Chain B Binding Site BS01

Receptor Information
>2yig Chain B (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPG
Ligand information
Ligand ID5EL
InChIInChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1
InChIKeyFEOIBPWKGPFSTB-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5
OpenEye OEToolkits 1.7.2c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5
CACTVS 3.370O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3
ACDLabs 12.01O=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5
CACTVS 3.370O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3
FormulaC28 H27 N3 O3
Name4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE
ChEMBLCHEMBL1738748
DrugBank
ZINCZINC000066166908
PDB chain2yig Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yig Selective Non Zinc Binding Inhibitors of Mmp13.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L184 H222 E223 L239 F241 P242 I243 Y244 T245 T247 F252
Binding residue
(residue number reindexed from 1)		L81 H119 E120 L136 F138 P139 I140 Y141 T142 T144 F149
Annotation score1
Binding affinityMOAD: ic50=79.4nM
BindingDB: IC50=125.89nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2yig, PDBe:2yig, PDBj:2yig
PDBsum2yig
PubMed21669521
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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