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Structure of PDB 4l7d Chain C Binding Site BS01

Receptor Information
>4l7d Chain C (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDG
HTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLE
Ligand information
Ligand ID1VX
InChIInChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1
InChIKeyYTUXAQFRBNUADX-TZRRMPRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=O
OpenEye OEToolkits 1.7.6Cc1cccc2c1CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O
OpenEye OEToolkits 1.7.6Cc1cccc2c1CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O
ACDLabs 12.01O=C(O)C5CCCCC5C(=O)N2C(c1c(c(ccc1)C)CC2)CN4C(=O)c3ccccc3C4
CACTVS 3.385Cc1cccc2[CH](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O
FormulaC27 H30 N2 O4
Name(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
ChEMBLCHEMBL3890847
DrugBank
ZINCZINC000098208041
PDB chain4l7d Chain C Residue 701 [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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PDB4l7d Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y334 N414 R415 G509 A556 Y572 F577 S602
Binding residue
(residue number reindexed from 1)		Y10 N90 R91 G185 A232 Y248 F253 S278
Annotation score1
Binding affinityMOAD: ic50=0.75uM
BindingDB: IC50=750nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4l7d, PDBe:4l7d, PDBj:4l7d
PDBsum4l7d
PubMed24504667
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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