Structure of PDB 4f65 Chain A Binding Site BS01

Receptor Information
>4f65 Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKPNRVTKVAVKM
LKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYAS
KGNLREYLQARRPPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAA
RNVLVTEDNVMKIADFYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSF
GVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDC
WHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand ID0S9
InChIInChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyBUSNTKOLFQPMBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCc4ccccc4)Br
CACTVS 3.370Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc(CCc4ccccc4)c3)n2)on1
ACDLabs 12.01Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCc4ccccc4
FormulaC20 H20 Br N7 O
Name5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
ChEMBLCHEMBL2088095
DrugBank
ZINCZINC000084731782
PDB chain4f65 Chain A Residue 808 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f65 Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		L484 E486 V492 A512 K514 E531 V561 Y563 A564 S565 G567 L630
Binding residue
(residue number reindexed from 1)		L21 E23 V29 A47 K49 E66 V96 Y98 A99 S100 G102 L154
Annotation score1
Binding affinityMOAD: ic50=2.5nM
PDBbind-CN: -logKd/Ki=8.60,IC50=2.5nM
BindingDB: IC50=63.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D147 A149 R151 N152 D165
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
View graph for
Biological Process
External links
PDB RCSB:4f65, PDBe:4f65, PDBj:4f65
PDBsum4f65
PubMed22612866
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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