Structure of PDB 6uuo Chain A Binding Site BS01

Receptor Information
>6uuo Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEIPDGQITVGQRIFGTVYKGKWHGDVAVKMLNVTPTPQQLQAFKNEVGV
LRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKLI
DIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFFEQLSGSIL
WMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEM
VGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELA
RELS
Ligand information
Ligand IDQH1
InChIInChI=1S/C28H31F2N7O3S/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38/h5-8,14-17,20,34H,4,9-13H2,1-3H3
InChIKeyVAUBUHYXHFOSFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F
ACDLabs 12.01O=C(C)N1CCC(CC1)N(C)c1ccc2n(cc(c3cncnc3)c2n1)c1c(F)ccc(NS(=O)(=O)CCC)c1F
FormulaC28 H31 F2 N7 O3 S
NameN-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6uuo Chain A 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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PDB6uuo Functional characterization of a PROTAC directed against BRAF mutant V600E.
Resolution3.288 Å
Binding residue
(original residue number in PDB)		A481 W531 C532 F583 D594 F595
Binding residue
(residue number reindexed from 1)		A28 W77 C78 F129 D140 F141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D122 K124 N126 N127 D140 S148
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:6uuo, PDBe:6uuo, PDBj:6uuo
PDBsum6uuo
PubMed32778845
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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