Structure of PDB 6ten Chain A Binding Site BS01

Receptor Information
>6ten Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLA
MENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGNTRPSTGLLRHIL
QQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVD
LGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGK
KHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMK
EGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYL
HTIDRTILENYFSSLKNP
Ligand information
Ligand IDN5K
InChIInChI=1S/C23H19ClF2N8O5S/c1-37-22-33-20(27)32-21(34-22)31-15-10-11(40(28,35)36)7-8-14(15)30-17(18-13(24)5-3-9-29-18)12-4-2-6-16-19(12)39-23(25,26)38-16/h2-10,17,30H,1H3,(H2,28,35,36)(H3,27,31,32,33,34)/t17-/m0/s1
InChIKeyBAQOPDGRUNKWLM-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(N)nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)Nc2cc(ccc2N[C@@H](c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N
CACTVS 3.385COc1nc(N)nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)Nc2cc(ccc2NC(c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N
FormulaC23 H19 Cl F2 N8 O5 S
Name3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide
ChEMBLCHEMBL4435508
DrugBank
ZINC
PDB chain6ten Chain A Residue 401 [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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PDB6ten New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		P130 F131 S140 L143 V169 F239 V240 N241 F243 V267 S268 S269 V310 S311 Y312
Binding residue
(residue number reindexed from 1)		P119 F120 S129 L132 V158 F228 V229 N230 F232 V256 S257 S258 V296 S297 Y298
Annotation score1
Binding affinityMOAD: ic50=0.00017uM
PDBbind-CN: -logKd/Ki=9.77,IC50=0.17nM
BindingDB: IC50=0.170000nM
Enzymatic activity
Enzyme Commision number 2.1.1.360: [histone H3]-lysine(79) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0031151 histone H3K79 methyltransferase activity
Biological Process
GO:0051726 regulation of cell cycle

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Molecular Function
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Biological Process
External links
PDB RCSB:6ten, PDBe:6ten, PDBj:6ten
PDBsum6ten
PubMed31857842
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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