Structure of PDB 4xx4 Chain A Binding Site BS01

Receptor Information
>4xx4 Chain A (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
SRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGG
ITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQG
VLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVW
QIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKR
LFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIH
AMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID70Y
InChIInChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1
InChIKeyVBYHYTJHKFQNCE-CPJSRVTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)N3C[CH](CC3=O)c4ccccc4)C(=N)N1
CACTVS 3.385CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)C(=N)N1
OpenEye OEToolkits 1.9.2CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)N3CC(CC3=O)c4ccccc4)C
OpenEye OEToolkits 1.9.2[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)(C)C(C)C
ACDLabs 12.01O=C4N(c1cc(ccc1)CN2C(=[N@H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4
FormulaC25 H30 N4 O2
Name(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
ChEMBLCHEMBL3401342
DrugBank
ZINCZINC000148377428
PDB chain4xx4 Chain A Residue 502 [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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PDB4xx4 Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D104 Y149 T151 P184 A188 D292 G294 A295 S296 M369
Binding residue
(residue number reindexed from 1)		D37 Y82 T84 P117 A121 D225 G227 A228 S229 M302
Annotation score1
Binding affinityMOAD: Ki=44nM
PDBbind-CN: -logKd/Ki=7.36,Ki=44nM
BindingDB: Ki=44nM
Enzymatic activity
Catalytic site (original residue number in PDB) D104 S107 N109 W111 Y149 D292 A295
Catalytic site (residue number reindexed from 1) D37 S40 N42 W44 Y82 D225 A228
Enzyme Commision number 3.4.23.15: renin.
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:4xx4, PDBe:4xx4, PDBj:4xx4
PDBsum4xx4
PubMed25728416
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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