Structure of PDB 2g1n Chain B Binding Site BS01

Receptor Information
>2g1n Chain B (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 ID1IG
InChIInChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
InChIKeyRMEVNJZCKDVVND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3SC(C)(C)C(=O)N(CCNC(C)=O)c3c2
ACDLabs 10.04O=C(NCCN1c3c(SC(C1=O)(C)C)ccc(c2c(nc(nc2N)N)CC)c3)C
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(S3)(C)C)CCNC(=O)C
FormulaC20 H26 N6 O2 S
NameN-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE
ChEMBL
DrugBankDB06899
ZINCZINC000038191917
PDB chain2g1n Chain B Residue 886 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g1n Ketopiperazine-based renin inhibitors: Optimization of the "C" ring
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T13 Q14 Y15 V31 D33 Y78 S79 T80 P113 A117 V122 D221 G223
Binding residue
(residue number reindexed from 1)		T11 Q12 Y13 V29 D31 Y76 S77 T78 P111 A115 V120 D219 G221
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2g1n, PDBe:2g1n, PDBj:2g1n
PDBsum2g1n
PubMed16480874
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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