Structure of PDB 4r5y Chain A Binding Site BS01

Receptor Information
>4r5y Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKF
EMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGSI
LWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIE
MVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEEL
ARE
Ligand information
Ligand ID3K3
InChIInChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1
InChIKeyNGFFVZQXSRKHBM-FKBYEOEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(F)(F)F)nc([nH]2)[C@H]3[C@H]4[C@@H]3Oc5c4cc(cc5)Oc6ccnc7c6CCC(=O)N7
CACTVS 3.385FC(F)(F)c1ccc2[nH]c(nc2c1)[CH]3[CH]4Oc5ccc(Oc6ccnc7NC(=O)CCc67)cc5[CH]34
CACTVS 3.385FC(F)(F)c1ccc2[nH]c(nc2c1)[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7NC(=O)CCc67)cc5[C@@H]34
ACDLabs 12.01FC(F)(F)c1cc2nc(nc2cc1)C4C3c7c(OC34)ccc(Oc6ccnc5NC(=O)CCc56)c7
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(F)(F)F)nc([nH]2)C3C4C3Oc5c4cc(cc5)Oc6ccnc7c6CCC(=O)N7
FormulaC25 H17 F3 N4 O3
Name5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
ChEMBLCHEMBL4209157
DrugBankDB14773
ZINCZINC000068764621
PDB chain4r5y 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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PDB4r5y BGB-283, a Novel RAF Kinase and EGFR Inhibitor, Displays Potent Antitumor Activity in BRAF-Mutated Colorectal Cancers.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 E501 L505 I527 T529 W531 C532 F583 D594
Binding residue
(residue number reindexed from 1)		V23 A33 K35 E53 L57 I79 T81 W83 C84 F135 D146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.64,IC50=23nM
BindingDB: IC50=23nM
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 S149
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:4r5y, PDBe:4r5y, PDBj:4r5y
PDBsum4r5y
PubMed26208524
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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