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Receptor Information

>5j2r Chain A (length=82) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRI
QDGEKKPIGWDTDISWLTGEELHVEVLENVPL

Ligand ID

6FS

InChI

InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+

InChIKey

OWBFCJROIKNMGD-BQYQJAHWSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC
CACTVS 3.385	COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
OpenEye OEToolkits 2.0.4	COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC
CACTVS 3.385	COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
ACDLabs 12.01	c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC

Formula

C21 H25 N O8 S

Name

N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

PDB chain

5j2r Chain A Residue 301 [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	5j2r A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Resolution	N/A
Binding residue (original residue number in PDB)	K154 Q165 R166 T167 V168 M187 R188
Binding residue (residue number reindexed from 1)	K4 Q15 R16 T17 V18 M37 R38
Annotation score	1

Enzyme Commision number

2.7.11.1: non-specific serine/threonine protein kinase.

	Biological Process
GO:0007165	signal transduction

PDB	RCSB:5j2r, PDBe:5j2r, PDBj:5j2r
PDBsum	5j2r
PubMed	27104980
UniProt	P15056\|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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Structure of PDB 5j2r Chain A Binding Site BS01