Structure of PDB 8jnb Chain B Binding Site BS01

Receptor Information
>8jnb Chain B (length=81) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTIRVFLPNSQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVYRLQEKK
PIGWNTDAAWLIGEELQVEFLDHVPLTTHNF
Ligand information
Ligand IDUSX
InChIInChI=1S/C20H20N2O5/c1-12(23)22-15-6-4-3-5-14(15)20(25)16(22)9-13-7-8-17(18(10-13)26-2)27-11-19(21)24/h3-8,10,16H,9,11H2,1-2H3,(H2,21,24)/t16-/m0/s1
InChIKeyDUXGCVPXJWCVOO-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1c2ccccc2C(=O)C1Cc3ccc(c(c3)OC)OCC(=O)N
OpenEye OEToolkits 2.0.7CC(=O)N1c2ccccc2C(=O)[C@@H]1Cc3ccc(c(c3)OC)OCC(=O)N
CACTVS 3.385COc1cc(C[CH]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O
CACTVS 3.385COc1cc(C[C@@H]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O
FormulaC20 H20 N2 O5
Name2-[4-[[(2S)-1-ethanoyl-3-oxidanylidene-2H-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8jnb Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8jnb Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
Resolution1.62 Å
Binding residue
(original residue number in PDB)		E94 C95 D132 L136
Binding residue
(residue number reindexed from 1)		E39 C40 D72 L76
Annotation score1
External links
PDB RCSB:8jnb, PDBe:8jnb, PDBj:8jnb
PDBsum8jnb
PubMed
UniProtP04049|RAF1_HUMAN RAF proto-oncogene serine/threonine-protein kinase (Gene Name=RAF1);
P15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

[Back to BioLiP]