Structure of PDB 3og7 Chain A Binding Site BS01

Receptor Information
>3og7 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTAPQLAIVTQWCEGSSLYHHLHASFEMK
KLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGGSILW
MAPEVIRNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGS
LSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELARE
Ligand information
Ligand ID032
InChIInChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
InChIKeyGPXBXXGIAQBQNI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4ccc(Cl)cc4)CCC
FormulaC23 H18 Cl F2 N3 O3 S
NameN-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide;
Vemurafenib;
PLX4032
ChEMBLCHEMBL1229517
DrugBankDB08881
ZINCZINC000052509366
PDB chain3og7 Chain A Residue 1 [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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PDB3og7 Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		I463 A481 L505 L514 T529 W531 C532 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		I15 A33 L57 L66 T81 W83 C84 F132 D143 F144 G145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,IC50=31nM
BindingDB: IC50=31nM,Kd=51nM,EC50=2290nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D125 K127 N129 N130 D143 S147
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3og7, PDBe:3og7, PDBj:3og7
PDBsum3og7
PubMed20823850
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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