Structure of PDB 6u2h Chain D Binding Site BS01

Receptor Information
>6u2h Chain D (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETK
FEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGL
ATVKSRWSGSEQLSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELM
TGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKK
RDERPSFPRILAEIEELARELPKIHRSASEPSL
Ligand information
Ligand ID29L
InChIInChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
InChIKeyDEZZLWQELQORIU-RELWKKBWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCn1cc(c2ccc/3c(CCC/3=N/O)c2)c(n1)c4ccncc4
CACTVS 3.385OCCn1cc(c2ccc3c(CCC3=NO)c2)c(n1)c4ccncc4
OpenEye OEToolkits 1.7.6c1cc\2c(cc1c3cn(nc3c4ccncc4)CCO)CC/C2=N\O
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cn(nc3c4ccncc4)CCO)CCC2=NO
ACDLabs 12.01OCCn2nc(c1ccncc1)c(c2)c4ccc3\C(=N\O)CCc3c4
FormulaC19 H18 N4 O2
Name2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
ChEMBLCHEMBL525191
DrugBank
ZINCZINC000100015335
PDB chain6u2h Chain D Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6u2h Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V471 K483 E501 T529 W531 C532 N580 F583 D594
Binding residue
(residue number reindexed from 1)		V24 K36 E54 T82 W84 C85 N133 F136 D147
Annotation score1
Binding affinityBindingDB: IC50=0.170000nM,Ki=0.130000nM
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 S166
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:6u2h, PDBe:6u2h, PDBj:6u2h
PDBsum6u2h
PubMed31988522
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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