Structure of PDB 5daf Chain A Binding Site BS01

Receptor Information

>5daf Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVV
LASSSPVFKAMFTMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVM
NGAVMYQIDSVVRACSDFLVQ

Ligand information

Ligand ID

58E

InChI

InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1

InChIKey

IQRJTLOGKWCNQB-APXLUKDGSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1C2CCc3c(n(nc3C2(CC(=C1O)C#N)C)C)c4cccnc4
CACTVS 3.385	C[C@H]1[C@@H]2CCc3c(nn(C)c3c4cccnc4)[C@@]2(C)CC(=C1O)C#N
CACTVS 3.385	C[CH]1[CH]2CCc3c(nn(C)c3c4cccnc4)[C]2(C)CC(=C1O)C#N
ACDLabs 12.01	OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
OpenEye OEToolkits 1.9.2	C[C@H]1[C@@H]2CCc3c(n(nc3[C@]2(CC(=C1O)C#N)C)C)c4cccnc4

Formula

C20 H22 N4 O

Name

(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile

PDB chain

5daf Chain A Residue 201 [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	5daf Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding.
Resolution	2.37 Å
Binding residue (original residue number in PDB)	Y85 K131 M147 G148 K150 C151 H154
Binding residue (residue number reindexed from 1)	Y36 K75 M91 G92 K94 C95 H98
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5daf, PDBe:5daf, PDBj:5daf
PDBsum	5daf
PubMed	27474998
UniProt	Q14145\|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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