Structure of PDB 6c19 Chain B Binding Site BS01

Receptor Information
>6c19 Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKVAVKML
KSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASK
GNLREYLQARREQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLV
TEDNVMKIADFGLLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGG
SPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFK
QLVEDLDRIVALTS
Ligand information
Ligand IDYY7
InChIInChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30)/b7-6+/t16-/m0/s1
InChIKeyQMKPEUWZSPDYPV-MOEXGYKKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C
OpenEye OEToolkits 2.0.6CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C
CACTVS 3.385CNc1ncc2CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
CACTVS 3.385CNc1ncc2CN(C(=O)N([CH]3CCN(C3)C(=O)C=CCN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
ACDLabs 12.01COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O
FormulaC25 H31 Cl2 N7 O4
Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBLCHEMBL4061908
DrugBank
ZINC
PDB chain6c19 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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PDB6c19 Understanding the structural requirements for covalent inhibition of FGFR1-3
Resolution2.12 Å
Binding residue
(original residue number in PDB)		V492 A512 K514 E531 M535 I545 V561 Y563 A564 E571 L630 A640 D641
Binding residue
(residue number reindexed from 1)		V26 A46 K48 E65 M69 I79 V95 Y97 A98 E105 L149 A159 D160
Annotation score1
Binding affinityBindingDB: IC50=2.3nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6c19, PDBe:6c19, PDBj:6c19
PDBsum6c19
PubMed
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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