Structure of PDB 4s1g Chain A Binding Site BS01

Receptor Information
>4s1g 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 ID43T
InChIInChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1
InChIKeyPGSGWIDQXZCHJL-FYSMJZIKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccc1)NC(=O)c2cc(cc(c2)F)CN3C(=O)C[C@@](N=C3N)(C)C(C)C
CACTVS 3.385CC(C)[C]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[CH](C)c3ccccc3)C(=N1)N
OpenEye OEToolkits 1.7.6CC(C)C1(CC(=O)N(C(=N1)N)Cc2cc(cc(c2)F)C(=O)NC(C)c3ccccc3)C
ACDLabs 12.01O=C(NC(c1ccccc1)C)c2cc(cc(F)c2)CN3C(=NC(CC3=O)(C)C(C)C)N
CACTVS 3.385CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c3ccccc3)C(=N1)N
FormulaC24 H29 F N4 O2
Name3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
ChEMBLCHEMBL3401350
DrugBank
ZINCZINC000148365303
PDB chain4s1g 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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PDB4s1g Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D104 Y149 S150 T151 P184 D292 G294 H367
Binding residue
(residue number reindexed from 1)		D37 Y82 S83 T84 P117 D225 G227 H300
Annotation score1
Binding affinityMOAD: Ki=0.6nM
PDBbind-CN: -logKd/Ki=9.22,Ki=0.6nM
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:4s1g, PDBe:4s1g, PDBj:4s1g
PDBsum4s1g
PubMed25728416
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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