Structure of PDB 4l7b Chain B Binding Site BS01

Receptor Information
>4l7b Chain B (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVV
GGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGV
IDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNR
LLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIY
AAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLG
GYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLEH
Ligand information
Ligand ID1VV
InChIInChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1
InChIKeyLNENLABLFGGAFF-BHIFYINESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4C(=O)c5ccccc5C4=O
ACDLabs 12.01O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=O
FormulaC26 H26 N2 O5
Name(1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
ChEMBLCHEMBL2381968
DrugBank
ZINCZINC000035851479
PDB chain4l7b Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4l7b Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		Y334 N414 R415 A556 Y572 F577
Binding residue
(residue number reindexed from 1)		Y14 N94 R95 A236 Y252 F257
Annotation score1
Binding affinityMOAD: ic50=2.3uM
PDBbind-CN: -logKd/Ki=5.64,IC50=2.3uM
BindingDB: Kd=1900nM,IC50=792nM,Ki=560nM,EC50=26000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4l7b, PDBe:4l7b, PDBj:4l7b
PDBsum4l7b
PubMed24504667
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

[Back to BioLiP]