Structure of PDB 4xx3 Chain A Binding Site BS01

Receptor Information
>4xx3 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 ID70X
InChIInChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1
InChIKeyOFTSPVADFMQIGQ-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
CACTVS 3.385CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
OpenEye OEToolkits 1.9.2CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)C(=O)NCc3ccccc3)C
OpenEye OEToolkits 1.9.2[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)C(=O)NCc3ccccc3)(C)C(C)C
ACDLabs 12.01O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C
FormulaC23 H28 N4 O2
NameN-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
ChEMBLCHEMBL3401341
DrugBank
ZINCZINC000148337314
PDB chain4xx3 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4xx3 Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T84 Q85 Y86 V102 D104 Y149 T151 D292 T293 G294 A295 S296
Binding residue
(residue number reindexed from 1)		T17 Q18 Y19 V35 D37 Y82 T84 D225 T226 G227 A228 S229
Annotation score1
Binding affinityMOAD: Ki=56nM
PDBbind-CN: -logKd/Ki=7.25,Ki=56nM
BindingDB: Ki=56nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4xx3, PDBe:4xx3, PDBj:4xx3
PDBsum4xx3
PubMed25728416
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

[Back to BioLiP]