Structure of PDB 2fb8 Chain A Binding Site BS01

Receptor Information
>2fb8 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKF
EMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLA
TVSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINN
RDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQIL
ASIELLARS
Ligand information
Ligand ID215
InChIInChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-
InChIKeyMLSAQOINCGAULQ-QLTSDVKISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc4c(c3)CCC4=NO)c5ccncc5
CACTVS 3.341CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CC\C5=N\O)c4
ACDLabs 10.04O\N=C5/c4ccc(c2nc(c1ccc(OCCN(C)C)cc1)nc2c3ccncc3)cc4CC5
OpenEye OEToolkits 1.5.0CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc\4c(c3)CC/C4=N/O)c5ccncc5
CACTVS 3.341CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CCC5=NO)c4
FormulaC27 H27 N5 O2
Name(1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME
ChEMBLCHEMBL200622
DrugBank
ZINCZINC000100061199
PDB chain2fb8 Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fb8 Demonstration of a genetic therapeutic index for tumors expressing oncogenic BRAF by the kinase inhibitor SB-590885.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I463 G464 V471 A481 K483 T529 C532 F583 D594
Binding residue
(residue number reindexed from 1)		I15 G16 V23 A33 K35 T81 C84 F135 D146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.80,Kd=0.16nM
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 S155
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2fb8, PDBe:2fb8, PDBj:2fb8
PDBsum2fb8
PubMed17145850
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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