Structure of PDB 4f64 Chain B Binding Site BS01

Receptor Information
>4f64 Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLPNRVTKVAVK
MLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLQARRQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVL
VTEDNVMKIADFGLADYYKKGRLPVKWMAPEALFDRIYTHQSDVWSFGVL
LWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHA
VPSQRPTFKQLVEDLDRIVALT
Ligand information
Ligand ID0S8
InChIInChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyGRMVXENVVBTWDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br
CACTVS 3.370COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
ACDLabs 12.01Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC
FormulaC16 H20 Br N7 O2
Name5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL2088093
DrugBank
ZINCZINC000084731069
PDB chain4f64 Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f64 Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L484 A512 V561 A564 S565 G567 L630
Binding residue
(residue number reindexed from 1)		L24 A48 V97 A100 S101 G103 L150
Annotation score1
Binding affinityMOAD: ic50=63nM
BindingDB: IC50=794.33nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D161
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4f64, PDBe:4f64, PDBj:4f64
PDBsum4f64
PubMed22612866
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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