Structure of PDB 1bil Chain A Binding Site BS01

Receptor Information
>1bil Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSESLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMK
GVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYV
VKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIP
PPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0IU
InChIInChI=1S/C34H53N5O5S/c1-22(2)16-29(40)32(43)28(17-24-12-8-6-9-13-24)37-33(44)26(18-27-21-45-34(35)36-27)19-30(41)39(20-31(42)38(4)5)23(3)25-14-10-7-11-15-25/h7,10-11,14-15,21-24,26,28-29,32,40,43H,6,8-9,12-13,16-20H2,1-5H3,(H2,35,36)(H,37,44)/t23-,26+,28-,29-,32+/m0/s1
InChIKeyOXJHMLABLLIRCI-MKLHLGAXSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(=O)N(CC(=O)N(C)C)[CH](C)c2ccccc2)Cc3csc(N)n3
CACTVS 3.352CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c2ccccc2)Cc3csc(N)n3
ACDLabs 10.04O=C(N(C)C)CN(C(=O)CC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)Cc2nc(sc2)N)C(c3ccccc3)C
FormulaC34 H53 N5 O5 S
Name(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide;
P2-P3 butanediamide renin inhibitor (1)
ChEMBL
DrugBank
ZINC
PDB chain1bil Chain A Residue 391 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1bil Crystallographic studies on the binding modes of P2-P3 butanediamide renin inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D32 Y75 S76 T77 P111 F117 D215 G217 A218 S219 Y220 S222 M289 A300
Binding residue
(residue number reindexed from 1)		D35 Y80 S81 T82 P115 F121 D220 G222 A223 S224 Y225 S227 M297 A308
Annotation score1
Binding affinityMOAD: ic50=0.5nM
PDBbind-CN: -logKd/Ki=9.30,IC50=0.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D220 A223
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:1bil, PDBe:1bil, PDBj:1bil
PDBsum1bil
PubMed7493993
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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