Structure of PDB 2g1s Chain A Binding Site BS01

Receptor Information
>2g1s Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTA
CVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQM
FGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDV
FSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID4IG
InChIInChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1
InChIKeyKHZQOXQOUCGGGA-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)c4cc(cc(c4)F)F)CCCOC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3O[CH](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
ACDLabs 10.04Fc1cc(cc(F)c1)C4Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3O[C@H](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
FormulaC24 H25 F2 N5 O3
Name(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE
ChEMBL
DrugBankDB07113
ZINCZINC000014966309
PDB chain2g1s Chain A Residue 885 [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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PDB2g1s Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T13 Q14 Y15 V31 D33 G35 Y78 T80 P113 L116 F119 V122 D221 G223
Binding residue
(residue number reindexed from 1)		T11 Q12 Y13 V29 D31 G33 Y76 T78 P111 L114 F117 V120 D219 G221
Annotation score1
Binding affinityBindingDB: IC50=95nM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 Y78 D221 A224
Catalytic site (residue number reindexed from 1) D31 S34 N36 W38 Y76 D219 A222
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:2g1s, PDBe:2g1s, PDBj:2g1s
PDBsum2g1s
PubMed16480874
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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