Structure of PDB 4l7c Chain B Binding Site BS01

Receptor Information

>4l7c Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLY
AVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHI
YAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAV
GGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGY
DGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGH
TFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLE

Ligand information

Ligand ID

1VW

InChI

InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1

InChIKey

ADUCXORFAZLUAN-NNMXDRDESA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4
CACTVS 3.385	O=C([CH]1CCCC[CH]1c2[nH]nnn2)N3CCc4ccccc4[CH]3CN5C(=O)c6ccccc6C5=O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5c6[nH]nnn6
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5c6[nH]nnn6
CACTVS 3.385	O=C([C@@H]1CCCC[C@@H]1c2[nH]nnn2)N3CCc4ccccc4[C@H]3CN5C(=O)c6ccccc6C5=O

Formula

C26 H26 N6 O3

Name

2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione

PDB chain

4l7c Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4l7c Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	Y334 N382 R415 A556 Y572 S602
Binding residue (residue number reindexed from 1)	Y9 N57 R90 A231 Y247 S277
Annotation score	1
Binding affinity	MOAD: ic50=7.4uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4l7c, PDBe:4l7c, PDBj:4l7c
PDBsum	4l7c
PubMed	24504667
UniProt	Q14145\|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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