Structure of PDB 4h58 Chain A Binding Site BS01

Receptor Information
>4h58 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVKSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSLP
Ligand information
Ligand ID10Z
InChIInChI=1S/C23H23N5O/c1-29-13-12-25-15-17-2-5-21(6-3-17)27-23-26-16-20-14-19(4-7-22(20)28-23)18-8-10-24-11-9-18/h2-11,14,16,25H,12-13,15H2,1H3,(H,26,27,28)
InChIKeyUKKAXPVDQSQDFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
ACDLabs 12.01n3c1c(cc(cc1)c2ccncc2)cnc3Nc4ccc(cc4)CNCCOC
OpenEye OEToolkits 1.7.6COCCNCc1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4
FormulaC23 H23 N5 O
NameN-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine
ChEMBLCHEMBL2335881
DrugBank
ZINCZINC000095590529
PDB chain4h58 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h58 Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I462 V470 W530 C531 H538 F582 D593
Binding residue
(residue number reindexed from 1)		I16 V24 W84 C85 H92 F136 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.72,IC50=0.192uM
Enzymatic activity
Catalytic site (original residue number in PDB) D575 K577 N579 N580 D593 S615
Catalytic site (residue number reindexed from 1) D129 K131 N133 N134 D147 S157
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:4h58, PDBe:4h58, PDBj:4h58
PDBsum4h58
PubMed23398453
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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