Structure of PDB 3km4 Chain A

Receptor sequence

>3km4A (length=337) Species: 9606 (Homo sapiens)

GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

3D structure

• PDB: 3km4 Optimization of orally bioavailable alkyl amine renin inhibitors.
• Chain: A
• 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 D223 A226
• 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	A	Q19 Y20 V36 D38 G40 P118 F119 L121 A122 F124 D226 G228 S230	Q16 Y17 V33 D35 G37 P115 F116 L118 A119 F121 D223 G225 S227	MOAD: ic50=1.3nM PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM BindingDB: IC50=1.3nM
BS02	22X	A	T18 A229 S230 Y231 F253 D254 F286 T297 H301	T15 A226 S227 Y228 F250 D251 F283 T294 H298	MOAD: ic50=1.3nM PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM BindingDB: IC50=1.3nM
BS03	22X	A	L117 F253	L114 F250	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)