Structure of PDB 4xx3 Chain B Binding Site BS01

Receptor Information
>4xx3 Chain B (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQ
IQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRL
FDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHA
MDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
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 B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 S150 T151 D292 T293 G294 A295 S296 M369
Binding residue
(residue number reindexed from 1)		T18 Q19 Y20 V36 D38 Y83 S84 T85 D224 T225 G226 A227 S228 M301
Annotation score1
Binding affinityMOAD: 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) D38 S41 N43 W45 Y83 D224 A227
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:4xx3, PDBe:4xx3, PDBj:4xx3
PDBsum4xx3
PubMed25728416
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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