Structure of PDB 1jj9 Chain A Binding Site BS05

Receptor Information
>1jj9 Chain A (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQG
EADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTN
TSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDI
DGIQAIYG
Ligand information
Ligand IDBBT
InChIInChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)
InChIKeyIPBPOBHSNJFRFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC[C@H]1CCN(CC1)[C@@]2(C(=O)NC(=NC2=O)O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2(C(=O)NC(=NC2=O)O)N3CCC(CC3)CCO
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@]2(C(=O)NC(=NC2=O)O)N3CCC(CC3)CCO
CACTVS 3.341OCC[CH]1CCN(CC1)[C]2(C(=O)NC(=NC2=O)O)c3ccccc3
ACDLabs 10.04O=C2NC(=NC(=O)C2(c1ccccc1)N3CCC(CC3)CCO)O
FormulaC17 H21 N3 O4
Name2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHENYL-1H-PYRIMIDINE-4,6-DIONE
ChEMBLCHEMBL1231240
DrugBankDB03622
ZINCZINC000003580974
PDB chain1jj9 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1jj9 The 1.8-A crystal structure of a matrix metalloproteinase 8-barbiturate inhibitor complex reveals a previously unobserved mechanism for collagenase substrate recognition.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L160 A161 H197 E198 H201 H207 P217 N218
Binding residue
(residue number reindexed from 1)		L76 A77 H113 E114 H117 H123 P133 N134
Annotation score1
Binding affinityMOAD: ic50=1700nM
PDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
BindingDB: IC50=1700nM
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
Enzyme Commision number 3.4.24.34: neutrophil collagenase.
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:1jj9, PDBe:1jj9, PDBj:1jj9
PDBsum1jj9
PubMed11278347
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

[Back to BioLiP]