Structure of PDB 3prf Chain A Binding Site BS01

Receptor Information
>3prf Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINN
RDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQIL
ASIELLARSLPK
Ligand information
Ligand IDFP3
InChIInChI=1S/C17H11ClN4O2/c18-12-3-2-10(8-13(12)23)22-15-11-4-7-19-9-14(11)24-16(15)17-20-5-1-6-21-17/h1-9,22-23H
InChIKeyXNYZWJDKGDUFBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cnc(nc1)c2c(c3ccncc3o2)Nc4ccc(c(c4)O)Cl
ACDLabs 12.01Clc1ccc(cc1O)Nc2c4ccncc4oc2c3ncccn3
CACTVS 3.370Oc1cc(Nc2c(oc3cnccc23)c4ncccn4)ccc1Cl
FormulaC17 H11 Cl N4 O2
Name2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}phenol
ChEMBLCHEMBL1614963
DrugBank
ZINCZINC000064746574
PDB chain3prf Chain A Residue 727 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3prf Non-oxime inhibitors of B-Raf(V600E) kinase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I463 A481 E501 W531 C532 F583 G593 D594
Binding residue
(residue number reindexed from 1)		I16 A34 E54 W84 C85 F136 G146 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.85,IC50=1.4nM
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 S155
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
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Biological Process
External links
PDB RCSB:3prf, PDBe:3prf, PDBj:3prf
PDBsum3prf
PubMed21251822
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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