Structure of PDB 456c Chain A Binding Site BS04

Receptor Information
>456c Chain A (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDG
IADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTS
SSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDV
QGIQSLYGPG
Ligand information
Ligand IDCBP
InChIInChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKeyQOPFTBAEAJQKSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
ACDLabs 10.04O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO
FormulaC19 H20 Cl N O6 S
Name2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE
ChEMBLCHEMBL93687
DrugBankDB02049
ZINCZINC000003821624
PDB chain456c Chain A Residue 1 [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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PDB456c Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L184 L185 A186 L218 H222 E223 H226 H232 L239 F241 P242 I243 Y244 T245
Binding residue
(residue number reindexed from 1)		L75 L76 A77 L109 H113 E114 H117 H123 L130 F132 P133 I134 Y135 T136
Annotation score1
Binding affinityMOAD: Ki=0.17nM
PDBbind-CN: -logKd/Ki=9.77,Ki=0.17nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
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:456c, PDBe:456c, PDBj:456c
PDBsum456c
PubMed10074939
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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