Structure of PDB 3gql Chain B Binding Site BS01

Receptor Information
>3gql Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVA
VKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVE
YASKGNLREYLQARRPPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRD
LAARNVLVTEDNVMKIADFGLARPVKWMAPEALFDRIYTHQSDVWSFGVL
LWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHA
VPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand IDGQL
InChIInChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11,26H,1H3/b20-18-
InChIKeyHQMUBYFTZASKLP-ZZEZOPTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)/C(=C/2\C=Nc3c2c(ccn3)c4cc(cc(c4)F)F)/O
OpenEye OEToolkits 1.5.0COc1cccc(c1)C(=C2C=Nc3c2c(ccn3)c4cc(cc(c4)F)F)O
CACTVS 3.341COc1cccc(c1)C(O)=C2C=Nc3nccc(c4cc(F)cc(F)c4)c23
ACDLabs 10.04Fc4cc(c1ccnc2N=CC(\c12)=C(\O)c3cccc(OC)c3)cc(F)c4
CACTVS 3.341COc1cccc(c1)/C(O)=C/2C=Nc3nccc(c4cc(F)cc(F)c4)c/23
FormulaC21 H14 F2 N2 O2
Name(E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
ChEMBL
DrugBank
ZINCZINC000100035995
PDB chain3gql Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gql The selectivity of receptor tyrosine kinase signaling is controlled by a secondary SH2 domain binding site.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L484 G485 V492 I545 E562 Y563 A564 L630
Binding residue
(residue number reindexed from 1)		L22 G23 V30 I83 E100 Y101 A102 L157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D150 A152 R154 N155 D168
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:3gql, PDBe:3gql, PDBj:3gql
PDBsum3gql
PubMed19665973
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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