Structure of PDB 4hw7 Chain A Binding Site BS01

Receptor Information
>4hw7 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]
PTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAV
KMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEY
CTYGDLLNFLRRKAEAMLGPSGRPLELRDLLHFSSQVAQGMAFLASKNCI
HRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVKGNARLPVKWMAPE
SIFDSVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQM
AQPAFAPKNIYSIMQACWALEPTHRPTFQQITSFLQEQA
Ligand information
Ligand ID64M
InChIInChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyWLYQGNIWNGFGPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cc(OC)cnc3nc4
CACTVS 3.370COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(cc4)C(F)(F)F)nc3)c2c1
FormulaC22 H19 F3 N4 O
Name5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
ChEMBLCHEMBL4226338
DrugBank
ZINC
PDB chain4hw7 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4hw7 Design and pharmacology of a highly specific dual FMS and KIT kinase inhibitor.
Resolution2.9001 Å
Binding residue
(original residue number in PDB)		L588 A614 E664 Y665 C666 L785 G795 D796 F797
Binding residue
(residue number reindexed from 1)		L23 A49 E99 Y100 C101 L160 G170 D171 F172
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.21,IC50=0.062uM
BindingDB: IC50=62nM
Enzymatic activity
Catalytic site (original residue number in PDB) D778 R782 N783 D796
Catalytic site (residue number reindexed from 1) D153 R157 N158 D171
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:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4hw7, PDBe:4hw7, PDBj:4hw7
PDBsum4hw7
PubMed23493555
UniProtP07333|CSF1R_HUMAN Macrophage colony-stimulating factor 1 receptor (Gene Name=CSF1R)

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