Structure of PDB 4nka Chain A Binding Site BS01

Receptor Information
>4nka Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEQVVLAEAIGLDKDKPNRVTKVAVKMLK
SDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKG
NLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNV
LVTEDNVMKIADFGIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSF
GVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDC
WHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand ID2K7
InChIInChI=1S/C22H25N7O3/c1-14-10-17(32-29-14)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)6-4-15-5-7-18(30-2)19(11-15)31-3/h5,7-12H,4,6,13H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyYLSKPWFLSHNDEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1ccc(cc1OC)CCc2nnc(c2)Nc3nc(ncc3)NCc4onc(c4)C)C
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc(n[nH]3)CCc4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(CCc2cc([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC
FormulaC22 H25 N7 O3
NameN~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL3109570
DrugBank
ZINCZINC000095921114
PDB chain4nka Chain A Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nka FGFR1 Kinase Inhibitors: Close Regioisomers Adopt Divergent Binding Modes and Display Distinct Biophysical Signatures.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		L484 A512 E531 E562 Y563 A564 G567 L630 D641
Binding residue
(residue number reindexed from 1)		L21 A45 E64 E95 Y96 A97 G100 L151 D162
Annotation score1
Binding affinityMOAD: Kd=447nM
PDBbind-CN: -logKd/Ki=6.51,Kd=311.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162
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:4nka, PDBe:4nka, PDBj:4nka
PDBsum4nka
PubMed24900792
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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