Structure of PDB 4f63 Chain B Binding Site BS01

Receptor Information
>4f63 Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYELPEDPRWELPRDRLVLGKPLGEGAGQVVLAEAIGLPNRVTKVAVKM
LKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYAS
KGNLREYLQARRQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLV
TEDNVMKIADFGLADYYKKGRLPVKWMAPEALFDRIYTHQSDVWSFGVLL
WEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAV
PSQRPTFKQLVEDLDRIVALT
Ligand information
Ligand ID0S7
InChIInChI=1S/C15H16BrN7/c1-10-7-13(23-22-10)20-14-12(16)9-19-15(21-14)18-6-4-11-3-2-5-17-8-11/h2-3,5,7-9H,4,6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyUOHJGIQDKUHCQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C
CACTVS 3.370Cc1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br
FormulaC15 H16 Br N7
Name5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL2088089
DrugBank
ZINCZINC000084740048
PDB chain4f63 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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PDB4f63 Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		A512 Y563 A564 S565 G567 L630 D641
Binding residue
(residue number reindexed from 1)		A47 Y98 A99 S100 G102 L149 D160
Annotation score1
Binding affinityBindingDB: IC50=501.19nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160
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:4f63, PDBe:4f63, PDBj:4f63
PDBsum4f63
PubMed22612866
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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