Structure of PDB 7shv Chain B Binding Site BS01

Receptor Information
>7shv Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKF
EMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLA
TVKSSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSL
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 chain7shv Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7shv Clearing the Path to Rapid High-Quality Protein Purification
Resolution2.88 Å
Binding residue
(original residue number in PDB)		V471 K483 E501 T529 W531 C532 F583 D594
Binding residue
(residue number reindexed from 1)		V23 K35 E53 T81 W83 C84 F135 D146
Annotation score1
Enzymatic activity
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:7shv, PDBe:7shv, PDBj:7shv
PDBsum7shv
PubMed
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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