Structure of PDB 5ew8 Chain B Binding Site BS01

Receptor Information
>5ew8 Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTK
VAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVI
VEYASKGNLREYLQARRPPEQLSSKDLVSCAYQVARGMEYLASKKCIHRD
LAARNVLVTEDNVMKIADFGLARHHIDYYKKTTNGRLPVKWMAPEALFDR
IYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNC
TNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand ID5SF
InChIInChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
InChIKeyOLAHOMJCDNXHFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)OC
CACTVS 3.385COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4
FormulaC25 H30 N6 O2
Name~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine
ChEMBLCHEMBL3545376
DrugBankDB12147
ZINCZINC000168520308
PDB chain5ew8 Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ew8 Landscape of activating cancer mutations in FGFR kinases and their differential responses to inhibitors in clinical use.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		L484 V492 A512 K514 E531 M535 I545 V561 Y563 A564 G567 L630 A640 D641 F642
Binding residue
(residue number reindexed from 1)		L24 V32 A52 K54 E71 M75 I85 V101 Y103 A104 G107 L157 A167 D168 F169
Annotation score1
Binding affinityBindingDB: IC50=1.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D150 A152 R154 N155 D168
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005007 fibroblast growth factor receptor activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5ew8, PDBe:5ew8, PDBj:5ew8
PDBsum5ew8
PubMed26992226
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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