Structure of PDB 4g9r Chain A Binding Site BS01

Receptor Information
>4g9r Chain A (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
ATEKSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSL
Ligand information
Ligand IDB1E
InChIInChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
InChIKeyZGBGPEDJXCYQPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O
ACDLabs 12.01N#CC(c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)NC(=O)c4cccc(c4)C(C)(C)C#N
FormulaC27 H25 N5 O2
Name3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
ChEMBLCHEMBL2144069
DrugBank
ZINCZINC000038226503
PDB chain4g9r 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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PDB4g9r Pyrazolopyridine inhibitors of B-Raf(V600E). Part 4: Rational design and kinase selectivity profile of cell potent type II inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 L514 I527 T529 W531 C532 H574 G593 D594 F595 K601
Binding residue
(residue number reindexed from 1)		A34 K36 E54 L67 I80 T82 W84 C85 H127 G146 D147 F148 K154
Annotation score1
Binding affinityBindingDB: IC50=2640nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D129 K131 N133 N134 D147 S157
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:4g9r, PDBe:4g9r, PDBj:4g9r
PDBsum4g9r
PubMed22954737
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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