Structure of PDB 2g24 Chain A Binding Site BS01

Receptor Information
>2g24 Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTA
CVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQM
FGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDV
FSFYYNRDSELGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVG
SSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNE
GPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGP
TWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID7IG
InChIInChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
InChIKeySRRWXMSVQYQCRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F
ACDLabs 10.04Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(nc2CC)N)N)cc3
FormulaC19 H19 F2 N5
Name5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL230153
DrugBankDB07244
ZINCZINC000014966588
PDB chain2g24 Chain A Residue 334 [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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PDB2g24 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V31 D33 Y78 T80 P113 F114 L116 F119 V122 D219 G221
Binding residue
(residue number reindexed from 1)		V29 D31 Y76 T78 P111 F112 L114 F117 V120 D215 G217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.40,IC50=4uM
BindingDB: IC50=4000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 Y78 D219 A222
Catalytic site (residue number reindexed from 1) D31 S34 N36 W38 Y76 D215 A218
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:2g24, PDBe:2g24, PDBj:2g24
PDBsum2g24
PubMed16480874
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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