Structure of PDB 1eub Chain A Binding Site BS06

Receptor Information
>1eub Chain A (length=171) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGDEDPN
Ligand information
Ligand ID3MP
InChIInChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
InChIKeyITQTTZVARXURQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1cccnc1
ACDLabs 10.04n1cccc(c1)C
FormulaC6 H7 N
Name3-METHYLPYRIDINE
ChEMBLCHEMBL15722
DrugBankDB01996
ZINCZINC000008294958
PDB chain1eub Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eub Solution structure of the catalytic domain of human collagenase-3 (MMP-13) complexed to a potent non-peptidic sulfonamide inhibitor: binding comparison with stromelysin-1 and collagenase-1.
ResolutionN/A
Binding residue
(original residue number in PDB)		G183 P242
Binding residue
(residue number reindexed from 1)		G80 P139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.72,Ki=1.9nM
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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Cellular Component
External links
PDB RCSB:1eub, PDBe:1eub, PDBj:1eub
PDBsum1eub
PubMed10926524
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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