Structure of PDB 4wo5 Chain A Binding Site BS01

Receptor Information
>4wo5 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASEKF
EMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLA
TVKSRWSFEQLSGSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLP
YSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERP
SFPRILAEIEELAREL
Ligand information
Ligand ID324
InChIInChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
InChIKeyYZDJQTHVDDOVHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cnc2nc3)CCC
OpenEye OEToolkits 1.5.0CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.341CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23
FormulaC17 H14 Cl F2 N3 O3 S
NameN-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
ChEMBLCHEMBL1230020
DrugBankDB06999
ZINCZINC000039059267
PDB chain4wo5 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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PDB4wo5 Crystal structure of a BRAF kinase domain monomer explains basis for allosteric regulation.
Resolution2.83 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 L505 L514 T529 Q530 W531 C532 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		V24 A34 K36 L58 L67 T82 Q83 W84 C85 F135 D146 F147 G148
Annotation score1
Binding affinityBindingDB: IC50=13nM,Ki=2.6nM,Kd=100nM
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 S164
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:4wo5, PDBe:4wo5, PDBj:4wo5
PDBsum4wo5
PubMed25437913
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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