Structure of PDB 2g1o Chain A Binding Site BS01

Receptor Information
>2g1o 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 ID2IG
InChIInChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
InChIKeyMLSVRCGEBXIIQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3c(c2)n(CCCOC)c4ccccc34
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c4ccccc4n(c3c2)CCCOC
ACDLabs 10.04n1c(c(c(nc1N)N)c4ccc3c2ccccc2n(c3c4)CCCOC)CC
FormulaC22 H25 N5 O
Name6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE
ChEMBL
DrugBankDB06967
ZINCZINC000014966601
PDB chain2g1o 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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PDB2g1o Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T13 Q14 V31 D33 G35 Y78 P113 F114 L116 A117 F119 V122 D221 S225
Binding residue
(residue number reindexed from 1)		T11 Q12 V29 D31 G33 Y76 P111 F112 L114 A115 F117 V120 D219 S223
Annotation score1
Binding affinityBindingDB: IC50=173nM
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:2g1o, PDBe:2g1o, PDBj:2g1o
PDBsum2g1o
PubMed16480874
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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