Structure of PDB 2fgi Chain B Binding Site BS01

Receptor Information
>2fgi 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 IDPD1
InChIInChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
InChIKeyDXCUKNQANPLTEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC
ACDLabs 10.04O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC
CACTVS 3.341CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
FormulaC28 H41 N7 O3
Name1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA;
PD 173074
ChEMBLCHEMBL189584
DrugBank
ZINCZINC000003870533
PDB chain2fgi Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2fgi Crystal structure of an angiogenesis inhibitor bound to the FGF receptor tyrosine kinase domain.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L484 G485 E486 V492 A512 K514 E531 I545 V561 Y563 A564 L630 D641
Binding residue
(residue number reindexed from 1)		L24 G25 E26 V32 A48 K50 E67 I81 V97 Y99 A100 L150 D161
Annotation score1
Binding affinityMOAD: Ki=36.4nM
BindingDB: IC50=22nM,EC50=21nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2fgi, PDBe:2fgi, PDBj:2fgi
PDBsum2fgi
PubMed9774334
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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