Structure of PDB 4gj6 Chain A

Receptor sequence
>4gj6A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
STACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITV
TQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLK
EDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
3D structure
PDB4gj6 The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
ChainA
Resolution2.58 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D37 S40 N42 W44 Y79 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 0LS A D32 G34 F117 V120 D215 G217 S219 Y220 I291 D37 G39 F120 V123 D219 G221 S223 Y224 I298 PDBbind-CN: -logKd/Ki=5.12,IC50=7.6uM
BindingDB: IC50=14000nM
BS02 0LS A T12 Q13 P111 A115 F117 Y220 F242 T17 Q18 P114 A118 F120 Y224 F246 PDBbind-CN: -logKd/Ki=5.12,IC50=7.6uM
BindingDB: IC50=14000nM
BS03 0LS A L110 F242 L113 F246 PDBbind-CN: -logKd/Ki=5.12,IC50=7.6uM
BindingDB: IC50=14000nM
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4gj6, PDBe:4gj6, PDBj:4gj6
PDBsum4gj6
PubMed23425156
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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