Structure of PDB 4n1b Chain A Binding Site BS01

Receptor Information

>4n1b Chain A (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

2FS

InChI

InChI=1S/C26H28N2O4/c29-24-20-10-4-2-8-18(20)15-27(24)16-23-19-9-3-1-7-17(19)13-14-28(23)25(30)21-11-5-6-12-22(21)26(31)32/h1-4,7-10,21-23H,5-6,11-16H2,(H,31,32)/t21-,22+,23-/m1/s1

InChIKey

CENUFSLZJTXDBJ-XPWALMASSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4Cc5ccccc5C4=O
CACTVS 3.385	OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4Cc5ccccc5C4=O
ACDLabs 12.01	O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O

Formula

C26 H28 N2 O4

Name

(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

PDB chain

4n1b Chain A 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	4n1b Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Resolution	2.55 Å
Binding residue (original residue number in PDB)	Y334 N382 N414 R415 A556 Y572 S602
Binding residue (residue number reindexed from 1)	Y9 N57 N89 R90 A231 Y247 S277
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4n1b, PDBe:4n1b, PDBj:4n1b
PDBsum	4n1b
PubMed	24504667
UniProt	Q14145\|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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