Structure of PDB 4rt7 Chain A Binding Site BS01

Receptor Information
>4rt7 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDLKWEFPRENLEFGKVLGSGAFGKVMNATAYGISGVSIQVAVKMLKDSS
EREALMSELKMMTQLGSHENIVNLLGACTLSGPIYLIFEYCCYGDLLNYL
RSKRNVLTFEDLLCFAYQVAKGMEFLEFKSCVHRDLAARNVLVTHGKVVK
ICDFGLARDIMSDSNYVVRGNARLPVKWMAPESLFEGIYTIKSDVWSYGI
LLWEIFSLGVNPYPGIPVDANFYKLIQNGFKMDQPFYATEEIYIIMQSCW
AFDSRKRPSFPNLTSFLGCQLADA
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 chain4rt7 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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PDB4rt7 Characterizing and Overriding the Structural Mechanism of the Quizartinib-Resistant FLT3 "Gatekeeper" F691L Mutation with PLX3397.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L616 E661 F691 Y693 C694 G697 L818 C828 D829 F830
Binding residue
(residue number reindexed from 1)		L18 E58 F88 Y90 C91 G94 L142 C152 D153 F154
Annotation score1
Binding affinityBindingDB: Kd=1.6nM,IC50=69nM
Enzymatic activity
Catalytic site (original residue number in PDB) D811 R815 N816 D829
Catalytic site (residue number reindexed from 1) D135 R139 N140 D153
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:4rt7, PDBe:4rt7, PDBj:4rt7
PDBsum4rt7
PubMed25847190
UniProtP36888|FLT3_HUMAN Receptor-type tyrosine-protein kinase FLT3 (Gene Name=FLT3)

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