Structure of PDB 5jt2 Chain A Binding Site BS01

Receptor Information
>5jt2 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSEFDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQ
QLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHA
SETKFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIG
DFGLATEKSRWSILWMAPEVIPYSFQSDVYAFGIVLYELMTGQLPYSNIN
DQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILA
EIEELAR
Ligand information
Ligand ID6NC
InChIInChI=1S/C52H46F4N8O9S2/c1-3-17-74(69,70)63-41-15-13-39(53)45(47(41)55)49(67)37-25-61-51-35(37)19-33(23-59-51)31-9-5-29(6-10-31)21-57-43(65)27-73-28-44(66)58-22-30-7-11-32(12-8-30)34-20-36-38(26-62-52(36)60-24-34)50(68)46-40(54)14-16-42(48(46)56)64-75(71,72)18-4-2/h5-16,19-20,23-26,63-64H,3-4,17-18,21-22,27-28H2,1-2H3,(H,57,65)(H,58,66)(H,59,61)(H,60,62)
InChIKeyXUDXUMMIEQQIQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc12)c1ccc(cc1)CNC(=O)COCC(=O)NCc1ccc(cc1)c1cc2c(nc1)[NH]cc2C(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F
OpenEye OEToolkits 2.0.7CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CNC(=O)COCC(=O)NCc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(CNC(=O)COCC(=O)NCc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4
FormulaC52 H46 F4 N8 O9 S2
Name2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
ChEMBLCHEMBL4249291
DrugBank
ZINC
PDB chain5jt2 Chain A Residue 802 [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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PDB5jt2 Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation.
Resolution2.702 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 L514 T529 Q530 W531 C532 S535 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		V28 A38 K40 L71 T86 Q87 W88 C89 S92 F140 D151 F152 G153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,IC50=33.5nM
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 S162
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5jt2, PDBe:5jt2, PDBj:5jt2
PDBsum5jt2
PubMed27571413
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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