Structure of PDB 4nk9 Chain A Binding Site BS01

Receptor Information
>4nk9 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDDKPNRVTKVAVK
MLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLQARRPPEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAAR
NVLVTEDNVMKIADFGIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVW
SFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMR
DCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand ID2K5
InChIInChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyAQHXGQTWGFVXTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)OC
ACDLabs 12.01O(c1cc(cc(OC)c1)CCc2cc(nn2)Nc3nc(ncc3)NCc4onc(c4)C)C
FormulaC22 H25 N7 O3
NameN~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL2088096
DrugBank
ZINCZINC000084731785
PDB chain4nk9 Chain A Residue 807 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nk9 FGFR1 Kinase Inhibitors: Close Regioisomers Adopt Divergent Binding Modes and Display Distinct Biophysical Signatures.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		L484 G485 G487 V492 A512 K514 E531 I545 V561 A564 G567 L630 D641 F642
Binding residue
(residue number reindexed from 1)		L21 G22 G24 V29 A48 K50 E67 I81 V97 A100 G103 L153 D164 F165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.51,Kd=3.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164
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:4nk9, PDBe:4nk9, PDBj:4nk9
PDBsum4nk9
PubMed24900792
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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