Structure of PDB 6tel Chain B Binding Site BS01

Receptor Information
>6tel Chain B (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLELRLKSPVGAEPAVYPWPLPVYDHDAAHEIIETIRWVCEEIPDLKLAM
ENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTLNTRPSTGLLRHI
LQQVYNHSVTDNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGS
GVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHA
EYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGG
RIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYL
HTIDRTILENYFSSLK
Ligand information
Ligand IDN4Z
InChIInChI=1S/C28H27ClF2N8O5S/c1-42-27-37-25(36-26(38-27)39-13-11-32-12-14-39)35-20-15-16(45(2,40)41)8-9-19(20)34-22(23-18(29)6-4-10-33-23)17-5-3-7-21-24(17)44-28(30,31)43-21/h3-10,15,22,32,34H,11-14H2,1-2H3,(H,35,36,37,38)/t22-/m0/s1
InChIKeyQJIMSJUUARCROQ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3NC(c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C
CACTVS 3.385COc1nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3N[C@@H](c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C
CACTVS 3.385COc1nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
FormulaC28 H27 Cl F2 N8 O5 S
Name~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
ChEMBLCHEMBL4446126
DrugBank
ZINC
PDB chain6tel Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tel New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Resolution2.19 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)		P116 F117 S126 L129 V155 F225 V226 N227 F229 V253 S254 S255 V296 S297 Y298
Annotation score1
Binding affinityMOAD: ic50=0.00011uM
BindingDB: IC50=0.110000nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6tel, PDBe:6tel, PDBj:6tel
PDBsum6tel
PubMed31857842
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

[Back to BioLiP]