Structure of PDB 5x02 Chain A Binding Site BS01

Receptor Information
>5x02 Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESQLQMVQVTGSSDNEYFYVDFREYEYDLKWEFPRENLEFGKVLGSGAFG
KVMNATAYGISKTGVSIQVAVKMLKEKADSSEREALMSELKMMTQLGSHE
NIVNLLGACTLSGPIYLIFEYCCYGDLLNYLRSKREKFSVLTFEDLLCFA
YQVAKGMEFLEFKSCVHRDLAARNVLVTHGKVVKICDFGLARDIMSDSNY
VVRGNARLPVKWMAPESLFEGIYTIKSDVWSYGILLWEIFSLGVNPYPGI
PVDANFYKLIQNGFKMDQPFYATEEIYIIMQSCWAFDSRKRPSFPNLTSF
LGCQL
Ligand information
Ligand IDF6M
InChIInChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1
InChIKeyHJFSVYUFOXAVAA-YUAYGMJFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)\C=C\CN(C)C
CACTVS 3.385CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[CH](C)N(C)C(=O)C=CCN(C)C
OpenEye OEToolkits 2.0.6CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C
OpenEye OEToolkits 2.0.6CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
FormulaC29 H38 N8 O2
NameN-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide
ChEMBLCHEMBL4650283
DrugBankDB16050
ZINC
PDB chain5x02 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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PDB5x02 A novel irreversible FLT3 inhibitor, FF-10101, shows excellent efficacy against AML cells withFLT3mutations.
Resolution2.401 Å
Binding residue
(original residue number in PDB)		L616 V624 A642 K644 V675 F691 E692 Y693 C694 C695 Y696 L818 C828 F830
Binding residue
(residue number reindexed from 1)		L44 V52 A70 K72 V103 F119 E120 Y121 C122 C123 Y124 L176 C186 F188
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.85,IC50=0.14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D811 R815 N816 D829
Catalytic site (residue number reindexed from 1) D169 R173 N174 D187
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:5x02, PDBe:5x02, PDBj:5x02
PDBsum5x02
PubMed29187377
UniProtP36888|FLT3_HUMAN Receptor-type tyrosine-protein kinase FLT3 (Gene Name=FLT3)

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