Structure of PDB 4rwl Chain B Binding Site BS01

Receptor Information
>4rwl Chain B (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGVSEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDPNRVTK
VAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVI
VEYASKGNLREYLQARRPPEQLSSKDLVSCAYQVARGMEYLASKKCIHRD
LAARNVLVTEDNVMKIADFGLIDYYKKTTNGRLPVKWMAPEALFDRIYTH
QSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNEL
YMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQ
Ligand information
Ligand ID3ZC
InChIInChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)
InChIKeyCUDVHEFYRIWYQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
OpenEye OEToolkits 1.7.6CNC(=O)c1cccc2c1ccc(c2)Oc3ccnc4c3cc(c(c4)OCC5(CC5)N)OC
ACDLabs 12.01O=C(NC)c5cccc4cc(Oc2c3cc(OC)c(OCC1(N)CC1)cc3ncc2)ccc45
FormulaC26 H25 N3 O4
Name6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide
ChEMBLCHEMBL2220486
DrugBankDB11845
ZINCZINC000077024213
PDB chain4rwl 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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PDB4rwl Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Resolution2.193 Å
Binding residue
(original residue number in PDB)		L484 A512 K514 E531 M535 V561 E562 Y563 A564 L630 D641 F642
Binding residue
(residue number reindexed from 1)		L27 A52 K54 E71 M75 V101 E102 Y103 A104 L157 D168 F169
Annotation score1
Binding affinityMOAD: Kd=8nM
PDBbind-CN: -logKd/Ki=8.10,Kd=8nM
BindingDB: IC50=18nM
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:4rwl, PDBe:4rwl, PDBj:4rwl
PDBsum4rwl
PubMed25686244
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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