Structure of PDB 6jqr Chain A Binding Site BS01

Receptor Information
>6jqr Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYESQLQMVQVTGSSDNEYFYVDFREYEYDLKWEFPRENLEFGKVLGSGA
FGKVMNATAYGISVSIQVAVKMLKEDSSEREALMSELKMMTQLGSHENIV
NLLGACTLSGPIYLIFEYCCYGDLLNYLRSKREKFSNVLTFEDLLCFAYQ
VAKGMEFLEFKSCVHRDLAARNVLVTHGKVVKICDFMSDSNYVVRGNARL
PVKWMAPESLFEGIYTIKSDVWSYGILLWEIFSLGVNPYPGIPVDANFYK
LIQNGFKMDQPFYATEEIYIIMQSCWAFDSRKRPSFPNLTSFLGCQLADA
E
Ligand information
Ligand IDC6F
InChIInChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
InChIKeyGYQYAJJFPNQOOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
OpenEye OEToolkits 2.0.6CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5
FormulaC29 H44 N8 O3
Name6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;
gilteritinib
ChEMBLCHEMBL3301622
DrugBankDB12141
ZINCZINC000113476229
PDB chain6jqr Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jqr Effect of Fms-like tyrosine kinase 3 (FLT3) ligand (FL) on antitumor activity of gilteritinib, a FLT3 inhibitor, in mice xenografted with FL-overexpressing cells.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L616 A642 Y693 C694 G697 L818
Binding residue
(residue number reindexed from 1)		L46 A69 Y118 C119 G122 L174
Annotation score1
Binding affinityBindingDB: IC50=0.41nM
Enzymatic activity
Catalytic site (original residue number in PDB) D811 R815 N816 D829
Catalytic site (residue number reindexed from 1) D167 R171 N172 D185
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:6jqr, PDBe:6jqr, PDBj:6jqr
PDBsum6jqr
PubMed31692922
UniProtP36888|FLT3_HUMAN Receptor-type tyrosine-protein kinase FLT3 (Gene Name=FLT3)

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