Structure of PDB 6te6 Chain B Binding Site BS01

Receptor Information
>6te6 Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKL
AMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTLNTRPSTGLLR
HILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDL
FVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKW
YGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFA
NMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGK
PVSYYLHTIDRTILENYFSSLKN
Ligand information
Ligand IDN4W
InChIInChI=1S/C23H20ClN5O2S/c1-32(30,31)18-9-10-19(21(15-18)29-23-26-12-5-13-27-23)28-22(20-8-2-3-11-25-20)16-6-4-7-17(24)14-16/h2-15,22,28H,1H3,(H,26,27,29)/t22-/m0/s1
InChIKeyJZZKDASEJHKEGM-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1ccc(N[CH](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(c(c1)Nc2ncccn2)NC(c3cccc(c3)Cl)c4ccccn4
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(c(c1)Nc2ncccn2)N[C@@H](c3cccc(c3)Cl)c4ccccn4
CACTVS 3.385C[S](=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1
FormulaC23 H20 Cl N5 O2 S
Name~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
ChEMBLCHEMBL4531049
DrugBank
ZINC
PDB chain6te6 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]
PDB6te6 New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		P130 F131 S140 L143 M147 V169 F239 N241 F243 S268 S269 V310 S311 Y312
Binding residue
(residue number reindexed from 1)		P122 F123 S132 L135 M139 V161 F231 N233 F235 S260 S261 V302 S303 Y304
Annotation score1
Binding affinityMOAD: ic50=0.27uM
BindingDB: IC50=270nM
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:6te6, PDBe:6te6, PDBj:6te6
PDBsum6te6
PubMed31857842
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

[Back to BioLiP]