Structure of PDB 1you Chain A Binding Site BS04

Receptor Information
>1you Chain A (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGDE
Ligand information
Ligand IDPFD
InChIInChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
InChIKeyXRSYNYGEEYTXJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3NC(=O)NC(=O)C3(Oc2ccc(Oc1ccc(F)cc1)cc2)CCOCC
OpenEye OEToolkits 1.5.0CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F
CACTVS 3.341CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
FormulaC20 H19 F N2 O6
Name5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
ChEMBLCHEMBL222002
DrugBankDB08388
ZINCZINC000016051705
PDB chain1you Chain A Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1you Potent pyrimidinetrione-based inhibitors of MMP-13 with enhanced selectivity over MMP-14.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L184 A186 H222 E223 H232 L239 F241 I243 Y244
Binding residue
(residue number reindexed from 1)		L81 A83 H119 E120 H129 L136 F138 I140 Y141
Annotation score1
Binding affinityMOAD: ic50=0.87nM
PDBbind-CN: -logKd/Ki=9.06,IC50=0.87nM
BindingDB: IC50=0.6nM
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:1you, PDBe:1you, PDBj:1you
PDBsum1you
PubMed15780611
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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