Structure of PDB 1ztq Chain D Binding Site BS06

Receptor Information
>1ztq Chain D (length=156) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRL
HDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDET
WTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTFMLPDDDVQGI
QSLYGP
Ligand information
Ligand ID033
InChIInChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
InChIKeyHJFONKSERLWIGE-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
FormulaC26 H24 N2 O6 S
NameN-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE;
WAY033
ChEMBLCHEMBL187523
DrugBank
ZINCZINC000016051751
PDB chain1ztq Chain D Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ztq Identification of potent and selective MMP-13 inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L159 L160 A161 V194 H197 E198 H207 G212 L214 F216 P217 I218 Y219 F227
Binding residue
(residue number reindexed from 1)		L78 L79 A80 V113 H116 E117 H126 G131 L133 F135 P136 I137 Y138 F140
Annotation score1
Binding affinityMOAD: ic50=1.3nM
BindingDB: IC50=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H116 E117 H120 H126
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:1ztq, PDBe:1ztq, PDBj:1ztq
PDBsum1ztq
PubMed16005220
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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