Structure of PDB 3q4b Chain A Binding Site BS01

Receptor Information
>3q4b Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDRX5
InChIInChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
InChIKeyNXWASIVXQMMPLM-ZXMXYHOLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C[C@H]3CCCOC3
ACDLabs 12.01Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NCC(NC)CC2CCCOC2)C3
CACTVS 3.370CN[CH](CNC(=O)N1CCC[CH](C1)[CH](OCCNC(=O)OC)c2cccc(Cl)c2)C[CH]3CCCOC3
OpenEye OEToolkits 1.7.6CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC
OpenEye OEToolkits 1.7.6CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](c3cccc(c3)Cl)OCCNC(=O)OC
FormulaC26 H41 Cl N4 O5
Namemethyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate;
VTP-27999
ChEMBLCHEMBL1276678
DrugBankDB12416
ZINCZINC000035328520
PDB chain3q4b Chain A Residue 335 [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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PDB3q4b Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		T12 Q13 Y14 D32 G34 Y75 S76 T77 P111 F112 F117 D215 T216 G217 A218
Binding residue
(residue number reindexed from 1)		T15 Q16 Y17 D35 G37 Y80 S81 T82 P115 F116 F121 D223 T224 G225 A226
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.33,IC50=0.47nM
BindingDB: IC50=0.47nM
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 D223 A226
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:3q4b, PDBe:3q4b, PDBj:3q4b
PDBsum3q4b
PubMed24900262
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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