Structure of PDB 4nks Chain B Binding Site BS01

Receptor Information
>4nks Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYELPEDPRWELPRDRLVLGKPLGEGAGQVVLAEAIGLPNRVTKVAVKM
LKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYAS
KGNLREYLQARRQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLV
TEDNVMKIADFGLADYYKKGRLPVKWMAPEALFDRIYTHQSDVWSFGVLL
WEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAV
PSQRPTFKQLVEDLDRIVALT
Ligand information
Ligand ID2M2
InChIInChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyZWCOUICPAQBKJI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4ccccc4
ACDLabs 12.01n1oc(cc1C)CNc4nc(Nc2nnc(c2)CCc3ccccc3)ccn4
FormulaC20 H21 N7 O
NameN~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
ChEMBLCHEMBL2088100
DrugBank
ZINCZINC000084731543
PDB chain4nks 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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PDB4nks FGFR1 Kinase Inhibitors: Close Regioisomers Adopt Divergent Binding Modes and Display Distinct Biophysical Signatures.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L484 A512 K514 V561 Y563 A564 L630
Binding residue
(residue number reindexed from 1)		L24 A47 K49 V96 Y98 A99 L149
Annotation score1
Binding affinityMOAD: Kd=69.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160
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
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Biological Process
External links
PDB RCSB:4nks, PDBe:4nks, PDBj:4nks
PDBsum4nks
PubMed24900792
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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