Structure of PDB 5o49 Chain A Binding Site BS01

Receptor Information
>5o49 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAV
KMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEY
ASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLA
ARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDR
IYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNC
TNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQ
Ligand information
Ligand ID9K5
InChIInChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyOZYWTUCVPSLDJN-XNIJJKJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)F)C(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)F)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COC(=O)c4cccc(c4)[S](F)(=O)=O)[C@@H](O)[C@H]3O
FormulaC17 H16 F N5 O7 S
Name[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
ChEMBL
DrugBank
ZINC
PDB chain5o49 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]
PDB5o49 A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		L484 G485 E486 G487 V492 A512 K514 Y563 A564 L630 D641
Binding residue
(residue number reindexed from 1)		L21 G22 E23 G24 V29 A49 K51 Y100 A101 L155 D166
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D148 A150 R152 N153 D166
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:5o49, PDBe:5o49, PDBj:5o49
PDBsum5o49
PubMed29119993
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

[Back to BioLiP]