Structure of PDB 4g9c Chain A Binding Site BS01

Receptor Information
>4g9c Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVKLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSN
INNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFP
QILASIELLARSLPK
Ligand information
Ligand ID0WP
InChIInChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyBCTNUFBSYWOHHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F
CACTVS 3.370COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12
ACDLabs 12.01N#CC(c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)Nc3cc4c(OC)nnc4nc3)(C)C
FormulaC25 H20 F2 N6 O3
Name3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
ChEMBLCHEMBL2153510
DrugBank
ZINCZINC000095577709
PDB chain4g9c 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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PDB4g9c Pyrazolopyridine inhibitors of B-Raf(V600E). Part 4: Rational design and kinase selectivity profile of cell potent type II inhibitors.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		I463 A481 K483 E501 L505 L514 I527 T529 W531 C532 H574 F583 G593 D594 F595
Binding residue
(residue number reindexed from 1)		I16 A34 K36 E54 L58 L67 I80 T82 W84 C85 H127 F136 G146 D147 F148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.64,IC50=2.3nM
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 S158
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:4g9c, PDBe:4g9c, PDBj:4g9c
PDBsum4g9c
PubMed22954737
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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