Structure of PDB 3km4 Chain B

Receptor sequence

>3km4B (length=333) Species: 9606 (Homo sapiens)

GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

3D structure

• PDB: 3km4 Optimization of orally bioavailable alkyl amine renin inhibitors.
• Chain: B
• Resolution: 1.9 Å

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 D219 A222
• Enzyme Commision number: 3.4.23.15: renin.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	22X	B	L117 F253	L114 F246	MOAD: ic50=1.3nM PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM BindingDB: IC50=1.3nM
BS02	22X	B	T18 Q19 Y20 V36 D38 G40 Y83 P118 F119 L121 A122 F124 V127 D226 G228 S230 M303	T15 Q16 Y17 V33 D35 G37 Y80 P115 F116 L118 A119 F121 V124 D219 G221 S223 M296	MOAD: ic50=1.3nM PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM BindingDB: IC50=1.3nM
BS03	22X	B	S230 Y231 D254 F286 T297	S223 Y224 D247 F279 T290	MOAD: ic50=1.3nM PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM BindingDB: IC50=1.3nM

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3km4, PDBe:3km4, PDBj:3km4
• PDBsum: 3km4
• PubMed: 19959358
• UniProt: P00797|RENI_HUMAN Renin (Gene Name=REN)