Structure of PDB 6sp4 Chain E Binding Site BS01

Receptor Information
>6sp4 Chain E (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLY
AVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHI
YAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAV
GGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGY
DGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGH
TFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand IDLQK
InChIInChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1
InChIKeyXWMQKSXJPOIISN-IOMROCGXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)[CH]1CC[CH]1C(=O)N2CCc3c(OCCO)cccc3[CH]2CN4C(=O)c5ccccc5C4=O
CACTVS 3.385NC(=O)[C@H]1CC[C@H]1C(=O)N2CCc3c(OCCO)cccc3[C@H]2CN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)CC3c4cccc(c4CCN3C(=O)C5CCC5C(=O)N)OCCO
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)C[C@@H]3c4cccc(c4CCN3C(=O)[C@@H]5CC[C@@H]5C(=O)N)OCCO
FormulaC26 H27 N3 O6
Name(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide
ChEMBLCHEMBL4648717
DrugBank
ZINC
PDB chain6sp4 Chain E 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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PDB6sp4 Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		Y334 G364 L365 N414 R415 A556 Y572 F577 S602
Binding residue
(residue number reindexed from 1)		Y9 G39 L40 N89 R90 A231 Y247 F252 S277
Annotation score1
Binding affinityBindingDB: IC50=2545nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6sp4, PDBe:6sp4, PDBj:6sp4
PDBsum6sp4
PubMed32435379
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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