Structure of PDB 5hid Chain B Binding Site BS01

Receptor Information
>5hid Chain B (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLTPQQLQAFKNEVG
VLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKL
IDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATVKSR
WSGSHQFEQLSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQ
LPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDE
RPSFPRILAEIEELARELS
Ligand information
Ligand IDB1E
InChIInChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
InChIKeyZGBGPEDJXCYQPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O
ACDLabs 12.01N#CC(c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)NC(=O)c4cccc(c4)C(C)(C)C#N
FormulaC27 H25 N5 O2
Name3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
ChEMBLCHEMBL2144069
DrugBank
ZINCZINC000038226503
PDB chain5hid Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5hid Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 L514 I527 T529 W531 C532 I592 G593 D594 F595
Binding residue
(residue number reindexed from 1)		A33 K35 E48 L61 I74 T76 W78 C79 I139 G140 D141 F142
Annotation score1
Binding affinityBindingDB: IC50=2640nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D123 K125 N127 N128 D141 S163
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:5hid, PDBe:5hid, PDBj:5hid
PDBsum5hid
PubMed26996308
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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