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BioLiP

Structure of PDB 6typ Chain A Binding Site BS01

Receptor Information
>6typ Chain A (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
DGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGH
TFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand IDPKG
InChIInChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeyAUCYBCJRRYAJGN-DEOSSOPVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.7CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.7CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5
CACTVS 3.385CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5
CACTVS 3.385CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5
FormulaC28 H28 N4 O3
Name(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
ChEMBLCHEMBL4642419
DrugBank
ZINC
PDB chain6typ Chain A Residue 802 [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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PDB6typ Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y334 G364 R415 F478 R483 S508 Y525 S555 A556 Y572 S602 G603
Binding residue
(residue number reindexed from 1)		Y9 G39 R90 F153 R158 S183 Y200 S230 A231 Y247 S277 G278
Annotation score1
Binding affinityMOAD: Kd=2.7nM
BindingDB: Kd=2.7nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6typ, PDBe:6typ, PDBj:6typ
PDBsum6typ
PubMed31898999
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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