Structure of PDB 4xuf Chain B Binding Site BS01

Receptor Information
>4xuf Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKWEFPRENLEFGKVLGSGAFGKVMNATAYGISKTGVSIQVAVKMLKEK
ADSSEREALMSELKMMTQLGSHENIVNLLGACTLSGPIYLIFEYCCYGDL
LNYLRSKRNVLTFEDLLCFAYQVAKGMEFLEFKSCVHRDLAARNVLVTHG
KVVKICDFGLARDIMSDSNYVVRGNARLPVKWMAPESLFEGIYTIKSDVW
SYGILLWEIFSLGVNPYPGIPVDANFYKLIQNGFKMDQPFYATEEIYIIM
QSCWAFDSRKRPSFPNLTSFLGCQ
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 B 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 M664 M665 I674 Y693 C694 C695 G697 H809 L818 C828 D829 F830
Binding residue
(residue number reindexed from 1)		L17 E62 M65 M66 I75 Y94 C95 C96 G98 H137 L146 C156 D157 F158
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) D139 A141 R143 N144 D157
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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