Structure of PDB 5j18 Chain A Binding Site BS01

Receptor Information

>5j18 Chain A (length=82) Species: 9606 (Homo sapiens)

SPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRI
QDGEKKPIGWDTDISWLTGEELHVEVLENVPL

Ligand information

• 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:
  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
• ChEMBL: CHEMBL1241855
• DrugBank: DB12146
• ZINC: ZINC000003942646
• PDB chain: 5j18 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5j18 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 I156 R166 T167 V168 M187
• Binding residue (residue number reindexed from 1): K4 I6 R16 T17 V18 M37
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.15,Kd=0.71nM

Enzymatic activity

• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein kinase.

Gene Ontology

Biological Process

• GO:0007165 signal transduction

External links

• PDB: RCSB:5j18, PDBe:5j18, PDBj:5j18
• PDBsum: 5j18
• PubMed: 27104980
• UniProt: P15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)