Structure of PDB 5tmk Chain B Binding Site BS01

Receptor Information
>5tmk Chain B (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGV
SVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRDYVVKCN
EGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTG
PTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID7EJ
InChIInChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1
InChIKeyURICGOHQZDVMJG-FTJBHMTQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC
CACTVS 3.385COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4
CACTVS 3.385COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4
FormulaC30 H44 N4 O4
Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL4128929
DrugBank
ZINC
PDB chain5tmk Chain B Residue 401 [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]
PDB5tmk Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Q19 Y20 V36 D38 G40 Y83 S84 L121 A122 F124 D226 G228 T309
Binding residue
(residue number reindexed from 1)		Q16 Y17 V33 D35 G37 Y80 S81 L118 A119 F121 D218 G220 T299
Annotation score1
Binding affinityBindingDB: IC50=3.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D218 A221
Enzyme Commision number 3.4.23.15: renin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5tmk, PDBe:5tmk, PDBj:5tmk
PDBsum5tmk
PubMed
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

[Back to BioLiP]