Structure of PDB 6xfp Chain A Binding Site BS01

Receptor Information
>6xfp Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYKHLHASETKF
EMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLA
TVKSRWSGSHQFEQLSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYE
LMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLK
KKRDERPSFPRILAEIEELARE
Ligand information
Ligand IDV1Y
InChIInChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
InChIKeyKVCQTKNUUQOELD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5c4c(c(ncn4)N)sc5)=O)C
CACTVS 3.385Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cccc(c5F)Cl
FormulaC23 H16 Cl F N6 O S
Name4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide;
Belvarafenib
ChEMBLCHEMBL3977543
DrugBankDB17568
ZINC
PDB chain6xfp 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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PDB6xfp ARAF mutations confer resistance to the RAF inhibitor belvarafenib in melanoma.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 L505 L514 I527 T529 W531 C532 G593 D594 F595
Binding residue
(residue number reindexed from 1)		A33 K35 E53 L57 L66 I79 T81 W83 C84 G145 D146 F147
Annotation score1
Binding affinityBindingDB: IC50=56nM
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 S168
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:6xfp, PDBe:6xfp, PDBj:6xfp
PDBsum6xfp
PubMed33953400
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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