Structure of PDB 4mnf Chain B Binding Site BS01

Receptor Information
>4mnf Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKF
EMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLA
TESILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRD
QIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILAS
IELLARS
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 chain4mnf 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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PDB4mnf Structure of the BRAF-MEK Complex Reveals a Kinase Activity Independent Role for BRAF in MAPK Signaling.
Resolution2.802 Å
Binding residue
(original residue number in PDB)		I463 V471 K483 E501 I527 T529 W531 C532 F583
Binding residue
(residue number reindexed from 1)		I15 V23 K35 E53 I79 T81 W83 C84 F135
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) D128 K130 N132 N133 D146 S153
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:4mnf, PDBe:4mnf, PDBj:4mnf
PDBsum4mnf
PubMed25155755
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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