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Receptor Information

>2i4q Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL
YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITV
TQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLK
EDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQ
MKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD
YVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMD
IPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligand ID

UA4

InChI

InChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-7-20-19(10-14)32(8-5-9-34-3)23(33)25(2,35-20)15-11-16(26)13-17(27)12-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H4,28,29,30,31)/t25-/m0/s1

InChIKey

UAXNNGUDPWZOKX-VWLOTQADSA-N

SMILES

Software	SMILES
CACTVS 3.341	CCc1nc(N)nc(N)c1c2ccc3O[C](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
OpenEye OEToolkits 1.5.0	CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)[C@](O3)(C)c4cc(cc(c4)F)F)CCCOC
OpenEye OEToolkits 1.5.0	CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)c4cc(cc(c4)F)F)CCCOC
CACTVS 3.341	CCc1nc(N)nc(N)c1c2ccc3O[C@](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
ACDLabs 10.04	Fc1cc(cc(F)c1)C4(Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC)C

Formula

C25 H27 F2 N5 O3

Name

(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE

PDB chain

2i4q Chain A Residue 336 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2i4q Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	T13 Q14 Y15 V31 D33 Y78 T80 A117 V122 D221 G223
Binding residue (residue number reindexed from 1)	T14 Q15 Y16 V32 D34 Y79 T81 A118 V123 D222 G224
Annotation score	1
Binding affinity	MOAD: ic50=0.007uM BindingDB: IC50=7nM

Catalytic site (original residue number in PDB)	D33 S36 N38 W40 Y78 D221 A224
Catalytic site (residue number reindexed from 1)	D34 S37 N39 W41 Y79 D222 A225
Enzyme Commision number	3.4.23.15: renin.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:2i4q, PDBe:2i4q, PDBj:2i4q
PDBsum	2i4q
PubMed	17574423
UniProt	P00797\|RENI_HUMAN Renin (Gene Name=REN)

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Structure of PDB 2i4q Chain A Binding Site BS01