Structure of PDB 5ur1 Chain A Binding Site BS01

Receptor Information
>5ur1 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGFGQVVLAEAIGLDKDKPNRVTKVAVK
MLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLQARRPPYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKC
IHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFG
VLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCW
HAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand IDYY9
InChIInChI=1S/C31H35Cl2N7O4/c1-37(2)14-8-11-25(41)38-15-12-22(13-16-38)40-29-20(18-34-30(36-29)35-21-9-6-5-7-10-21)19-39(31(40)42)28-26(32)23(43-3)17-24(44-4)27(28)33/h5-11,17-18,22H,12-16,19H2,1-4H3,(H,34,35,36)
InChIKeyYHIGPAIFBVOPKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)C/C=C/C(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)C=CCN(C)C)C2=O)c1Cl
OpenEye OEToolkits 2.0.6CN(C)CC=CC(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl
ACDLabs 12.01COc1c(c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(CC5)C(=O)C=[C@H]CN(C)C)=O)Cl
FormulaC31 H35 Cl2 N7 O4
Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5ur1 Chain A Residue 801 [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]
PDB5ur1 2-Oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidinyl derivatives as new irreversible pan fibroblast growth factor receptor (FGFR) inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L484 V492 K514 E531 M535 V561 A564 G567 L630 A640 D641
Binding residue
(residue number reindexed from 1)		L21 V28 K50 E67 M71 V97 A100 G103 L161 A171 D172
Annotation score1
Binding affinityMOAD: ic50=1.06nM
PDBbind-CN: -logKd/Ki=8.97,IC50=1.06nM
BindingDB: IC50=1.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D154 A156 R158 N159 D172
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:5ur1, PDBe:5ur1, PDBj:5ur1
PDBsum5ur1
PubMed28521156
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

[Back to BioLiP]