Structure of PDB 5a4c Chain B Binding Site BS01

Receptor Information
>5a4c Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDPNRVTKV
AVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIV
EYASKGNLREYLQARRPPEQLSSKDLVSCAYQVARGMEYLASKKCIHRDL
AARNVLVTEDNVMKIADFGLAIDYYKKTTNGRLPVKWMAPEALFDRIYTH
QSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNEL
YMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand IDXOJ
InChIInChI=1S/C27H39N7O3/c1-8-34(9-2)12-10-11-28-25-29-17-19-15-22(18-13-20(36-6)16-21(14-18)37-7)24(30-23(19)31-25)32-26(35)33-27(3,4)5/h13-17H,8-12H2,1-7H3,(H3,28,29,30,31,32,33,35)
InChIKeyJZVDJULPDILYDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)CCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
OpenEye OEToolkits 1.7.6CCN(CC)CCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC
FormulaC27 H39 N7 O3
Name1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
ChEMBL
DrugBank
ZINCZINC000263620634
PDB chain5a4c Chain B Residue 1772 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5a4c Structural and Dynamic Insights Into the Energetics of Activation Loop Rearrangement in Fgfr1 Kinase.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		L484 G485 V492 A512 K514 M535 I545 Y563 A564 L630 A640 D641
Binding residue
(residue number reindexed from 1)		L26 G27 V34 A51 K53 M74 I84 Y102 A103 L156 A166 D167
Annotation score1
Binding affinityMOAD: Kd=5.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D167
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:5a4c, PDBe:5a4c, PDBj:5a4c
PDBsum5a4c
PubMed26203596
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

[Back to BioLiP]