Structure of PDB 3q96 Chain A Binding Site BS01

Receptor Information
>3q96 Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKF
EMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLS
ILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMV
GRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLAR
SLP
Ligand information
Ligand ID0NF
InChIInChI=1S/C29H29F3N4O3/c1-28(2,33)19-13-20(29(30,31)32)15-21(14-19)35-27(38)17-4-3-16-5-6-22(12-18(16)11-17)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h5-6,9-10,12-15,17H,3-4,7-8,11,33H2,1-2H3,(H,35,38)(H,34,36,37)/t17-/m0/s1
InChIKeyNHVJQLRLGGPUJY-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(c1cc(cc(c1)NC(=O)C2CCc3ccc(cc3C2)Oc4ccnc5c4CCC(=O)N5)C(F)(F)F)N
OpenEye OEToolkits 1.7.0CC(C)(c1cc(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4ccnc5c4CCC(=O)N5)C(F)(F)F)N
CACTVS 3.370CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(cc(c1)NC(=O)C5Cc4cc(Oc2ccnc3c2CCC(=O)N3)ccc4CC5)C(N)(C)C
CACTVS 3.370CC(C)(N)c1cc(NC(=O)[CH]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F
FormulaC29 H29 F3 N4 O3
Name(2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
ChEMBLCHEMBL1614728
DrugBank
ZINCZINC000064746492
PDB chain3q96 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q96 Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 L514 T529 Q530 W531 C532 H574 D594 F595
Binding residue
(residue number reindexed from 1)		A33 K35 E53 L66 T81 Q82 W83 C84 H126 D146 F147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.54,IC50=2.9nM
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 S150
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:3q96, PDBe:3q96, PDBj:3q96
PDBsum3q96
PubMed21341678
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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