Structure of PDB 6p7g Chain A Binding Site BS01

Receptor Information
>6p7g Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKF
EMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLS
GSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQ
IIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEI
EELARE
Ligand information
Ligand IDE7M
InChIInChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40)
InChIKeyQSTONUKHARWXAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5
CACTVS 3.385Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F
FormulaC30 H29 F3 N6 O2
Name3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6p7g Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p7g Inhibitors of BRAF dimers using an allosteric site.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 L514 T529 W531 C532 H574 G593 D594 F595 L597
Binding residue
(residue number reindexed from 1)		A33 K35 E53 L66 T81 W83 C84 H126 G145 D146 F147 L149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D128 K130 N132 N133 D146 S152
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:6p7g, PDBe:6p7g, PDBj:6p7g
PDBsum6p7g
PubMed32873792
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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