Structure of PDB 5hi2 Chain A Binding Site BS01

Receptor Information
>5hi2 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLTPQQLQAFKNEVG
VLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKL
IDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLSILWMA
PEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSL
SPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELAREL
Ligand information
Ligand IDBAX
InChIInChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyMLDQJTXFUGDVEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c3nccc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)cc2)c3)NC
OpenEye OEToolkits 1.5.0CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
CACTVS 3.341CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
FormulaC21 H16 Cl F3 N4 O3
Name4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE;
Sorafenib
ChEMBLCHEMBL1336
DrugBankDB00398
ZINCZINC000001493878
PDB chain5hi2 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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PDB5hi2 Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Resolution2.512 Å
Binding residue
(original residue number in PDB)		A481 E501 L505 L514 T529 Q530 W531 C532 F583 G593 D594 F595
Binding residue
(residue number reindexed from 1)		A33 E48 L52 L61 T76 Q77 W78 C79 F130 G140 D141 F142
Annotation score1
Binding affinityBindingDB: IC50=22nM,Kd=260nM,Ki=22nM
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 S145
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:5hi2, PDBe:5hi2, PDBj:5hi2
PDBsum5hi2
PubMed26996308
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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