Structure of PDB 5jsm Chain B Binding Site BS01

Receptor Information
>5jsm Chain B (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSEFDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQ
QLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHA
SETKFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIG
DFGLATEKSRSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSN
INNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFP
RILAEIEELAREL
Ligand information
Ligand ID6NB
InChIInChI=1S/C52H48F4N6O10S2/c1-3-23-73(65,66)61-43-15-13-41(53)45(47(43)55)49(63)39-29-59-51-37(39)25-33(27-57-51)31-5-9-35(10-6-31)71-21-19-69-17-18-70-20-22-72-36-11-7-32(8-12-36)34-26-38-40(30-60-52(38)58-28-34)50(64)46-42(54)14-16-44(48(46)56)62-74(67,68)24-4-2/h5-16,25-30,61-62H,3-4,17-24H2,1-2H3,(H,57,59)(H,58,60)
InChIKeyVESCTIQVMMXAQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F
ACDLabs 12.01c76ncc(c1ccc(cc1)OCCOCCOCCOc2ccc(cc2)c3cnc4ncc(c4c3)C(c5c(ccc(NS(CCC)(=O)=O)c5F)F)=O)cc6c(cn7)C(c8c(ccc(c8F)NS(CCC)(=O)=O)F)=O
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4
FormulaC52 H48 F4 N6 O10 S2
NameN,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
ChEMBL
DrugBank
ZINC
PDB chain5jsm 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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PDB5jsm Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 L514 F516 T529 Q530 W531 C532 S535 H539 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		I20 V28 A38 K40 L71 F73 T86 Q87 W88 C89 S92 H96 F140 D151 F152 G153
Annotation score1
Binding affinityMOAD: ic50=260nM
PDBbind-CN: -logKd/Ki=6.59,IC50=260nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D133 K135 N137 N138 D151 S161
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:5jsm, PDBe:5jsm, PDBj:5jsm
PDBsum5jsm
PubMed27571413
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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