Structure of PDB 4xuf Chain A Binding Site BS01

Receptor Information
>4xuf Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKWEFPRENLEFGKVLGSGAFGKVMNATAYGISKTGVSIQVAVKMLKES
SEREALMSELKMMTQLGSHENIVNLLGACTLSGPIYLIFEYCCYGDLLNY
LRSKRLTFEDLLCFAYQVAKGMEFLEFKSCVHRDLAARNVLVTHGKVVKI
CDFGLARDIMSDSNYVVRGNARLPVKWMAPESLFEGIYTIKSDVWSYGIL
LWEIFSLGVNPYPGIPVDANFYKLIQNGFKMDQPFYATEEIYIIMQSCWA
FDSRKRPSFPNLTSFLGCQL
Ligand information
Ligand IDP30
InChIInChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
InChIKeyCVWXJKQAOSCOAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1noc(c1)C(C)(C)C)Nc6ccc(c4nc5sc3c(ccc(OCCN2CCOCC2)c3)n5c4)cc6
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6
CACTVS 3.385CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1
FormulaC29 H32 N6 O4 S
Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea;
Quizartinib;
PLX3397
ChEMBLCHEMBL576982
DrugBankDB12874
ZINCZINC000043204002
PDB chain4xuf 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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PDB4xuf Crystal Structure of the FLT3 Kinase Domain Bound to the Inhibitor Quizartinib (AC220).
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L616 E661 M665 C694 C695 Y696 G697 H809 L818 I827 C828 D829 F830
Binding residue
(residue number reindexed from 1)		L17 E59 M63 C92 C93 Y94 G95 H132 L141 I150 C151 D152 F153
Annotation score1
Binding affinityBindingDB: Kd=1.6nM,IC50=69nM
Enzymatic activity
Catalytic site (original residue number in PDB) D811 A813 R815 N816 D829
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4xuf, PDBe:4xuf, PDBj:4xuf
PDBsum4xuf
PubMed25837374
UniProtP36888|FLT3_HUMAN Receptor-type tyrosine-protein kinase FLT3 (Gene Name=FLT3)

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