Structure of PDB 3c4c Chain B Binding Site BS01

Receptor Information
>3c4c Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETK
FEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFSG
SILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQI
IEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIE
ELARELS
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 chain3c4c Chain B Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c4c Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Resolution2.57 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 E501 L505 L514 I527 T529 F583 D594
Binding residue
(residue number reindexed from 1)		V24 A34 K36 E54 L58 L67 I80 T82 F136 D147
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) D129 K131 N133 N134 D147 S151
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
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Biological Process
External links
PDB RCSB:3c4c, PDBe:3c4c, PDBj:3c4c
PDBsum3c4c
PubMed18287029
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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