Structure of PDB 4fk3 Chain A Binding Site BS01

Receptor Information
>4fk3 Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETK
FEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGS
GSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIE
MVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEEL
A
Ligand information
Ligand ID325
InChIInChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
InChIKeyILXJWLWSYAWJKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cccnc4
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cccnc4)CC
OpenEye OEToolkits 1.7.6CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cccnc4)F
FormulaC21 H16 F2 N4 O3 S
NameN-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide;
PLX3203
ChEMBL
DrugBankDB07000
ZINC
PDB chain4fk3 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fk3 Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 L505 L514 T529 W531 C532 F583 D594 F595
Binding residue
(residue number reindexed from 1)		V24 A34 K36 L58 L67 T82 W84 C85 F136 D147 F148
Annotation score1
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 S152
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:4fk3, PDBe:4fk3, PDBj:4fk3
PDBsum4fk3
PubMed18287029
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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