Structure of PDB 3i7i Chain A Binding Site BS06

Receptor Information
>3i7i 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 ID518
InChIInChI=1S/C29H29N3O5/c1-30-29(35)26(19-7-3-2-4-8-19)32-27(33)24-16-15-23(36-24)18-11-13-21(14-12-18)31-28(34)25-17-20-9-5-6-10-22(20)37-25/h5-6,9-17,19,26H,2-4,7-8H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyJFDVHGPZDKQUGQ-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5
CACTVS 3.352CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5
OpenEye OEToolkits 1.7.0CNC(=O)[C@H](C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4cc5ccccc5o4
ACDLabs 11.02O=C(c4oc(c3ccc(NC(=O)c1oc2ccccc2c1)cc3)cc4)NC(C(=O)NC)C5CCCCC5
OpenEye OEToolkits 1.7.0CNC(=O)C(C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4cc5ccccc5o4
FormulaC29 H29 N3 O5
NameN-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
ChEMBLCHEMBL576431
DrugBank
ZINCZINC000039299564
PDB chain3i7i Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3i7i Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Resolution2.208 Å
Binding residue
(original residue number in PDB)		G183 L185 H222 E223 L239 F241 P242 I243 Y244 T245 T247 F252 P255
Binding residue
(residue number reindexed from 1)		G80 L82 H119 E120 L136 F138 P139 I140 Y141 T142 T144 F145 P148
Annotation score1
Binding affinityMOAD: ic50=620nM
PDBbind-CN: -logKd/Ki=6.21,IC50=620nM
BindingDB: IC50=620nM
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:3i7i, PDBe:3i7i, PDBj:3i7i
PDBsum3i7i
PubMed19692239
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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