Structure of PDB 5jrq Chain B Binding Site BS01

Receptor Information
>5jrq Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDDWEIPDGQITVGQRIGSGSTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKF
EMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLA
TEILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSIIEMVGRGSL
SPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELARE
Ligand information
Ligand ID6N9
InChIInChI=1S/C24H21F2N3O4S/c1-3-10-34(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(33-2)7-5-14/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
InChIKeyWEEVBQHRUFJEAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OC)F
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OC)cc4
ACDLabs 12.01CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc21)c1ccc(OC)cc1
FormulaC24 H21 F2 N3 O4 S
NameN-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
ChEMBLCHEMBL4870365
DrugBank
ZINC
PDB chain5jrq Chain B 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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PDB5jrq Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation.
Resolution2.287 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 L514 T529 W531 C532 S535 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		I17 V23 A33 K35 L66 T81 W83 C84 S87 F135 D146 F147 G148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.77,IC50=169nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594
Catalytic site (residue number reindexed from 1) D128 K130 N132 N133 D146
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:5jrq, PDBe:5jrq, PDBj:5jrq
PDBsum5jrq
PubMed27571413
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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