Structure of PDB 6xlo Chain A Binding Site BS01

Receptor Information
>6xlo Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLPTPQQLQAFKNEV
GVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYKHLHASETKFEMKK
LIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATVKS
RWSGQLSGSILWMAPEVIRPYSFQSDVYAFGIVLYELMTGQLPYSNINNR
DQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILA
EIEELARE
Ligand information
Ligand IDV5J
InChIInChI=1S/C26H22FN5O2/c1-15-8-21(27)22(31-24(33)16-6-5-7-19(10-16)26(2,3)14-28)11-20(15)17-9-18-13-30-32(4)25(34)23(18)29-12-17/h5-13H,1-4H3,(H,31,33)
InChIKeySXCTZLXYGLXXRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4cccc(c4)C(C)(C)C#N)F
ACDLabs 12.01c2(F)c(NC(c1cccc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3)C=NN(C4=O)C
CACTVS 3.385CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C
FormulaC26 H22 F N5 O2
Name3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
ChEMBLCHEMBL4778419
DrugBank
ZINC
PDB chain6xlo Chain A Residue 801 [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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PDB6xlo Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
Resolution2.493 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 E501 L505 L514 I527 T529 W531 C532 H574 I592 G593 D594 K601
Binding residue
(residue number reindexed from 1)		V23 A33 K35 E49 L53 L62 I75 T77 W79 C80 H122 I140 G141 D142 K149
Annotation score1
Enzymatic activity
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:6xlo, PDBe:6xlo, PDBj:6xlo
PDBsum6xlo
PubMed33780623
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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