Structure of PDB 8qqg Chain B Binding Site BS01

Receptor Information
>8qqg Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSL
Ligand information
Ligand IDWJ9
InChIInChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1
InChIKeyGZMYLSJUNSCMTD-MOPGFXCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)CO)NC(=O)N4CC[C@H](C4)CC(F)(F)F
CACTVS 3.385C[C@H](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C@H](C4)CC(F)(F)F)ccc3C
CACTVS 3.385C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F
FormulaC26 H34 F3 N5 O3
Name(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8qqg Chain B 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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PDB8qqg Structure of BRAF in Complex With Exarafenib (KIN-2787).
Resolution2.979 Å
Binding residue
(original residue number in PDB)		V470 K482 E500 L513 I526 T528 Q529 W530 C531 L566 H573 G592 D593 F594
Binding residue
(residue number reindexed from 1)		V24 K36 E54 L67 I80 T82 Q83 W84 C85 L120 H127 G146 D147 F148
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:8qqg, PDBe:8qqg, PDBj:8qqg
PDBsum8qqg
PubMed
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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