Structure of PDB 5dtq Chain B Binding Site BS01

Receptor Information
>5dtq Chain B (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKL
AMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTNTRPSTGLLRH
ILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLF
VDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWY
GKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFAN
MKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSY
YLHTIDRTILENYFSSLKN
Ligand information
Ligand ID5F6
InChIInChI=1S/C16H9Cl2NO/c17-12-4-1-5-13(18)15(12)16(20)11-6-7-14-10(9-11)3-2-8-19-14/h1-9H
InChIKeyLMXZTTBPURRZTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)C(=O)c2ccc3c(c2)cccn3)Cl
CACTVS 3.385Clc1cccc(Cl)c1C(=O)c2ccc3ncccc3c2
ACDLabs 12.01c1(cccc(c1C(c2ccc3c(c2)cccn3)=O)Cl)Cl
FormulaC16 H9 Cl2 N O
Name(2,6-dichlorophenyl)(quinolin-6-yl)methanone
ChEMBLCHEMBL4446675
DrugBank
ZINC
PDB chain5dtq 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]
PDB5dtq Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		F131 S140 L143 V144 F239 N241 F243 S268 S269 Y312
Binding residue
(residue number reindexed from 1)		F122 S131 L134 V135 F230 N232 F234 S259 S260 Y300
Annotation score1
Binding affinityBindingDB: IC50=139000nM
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:5dtq, PDBe:5dtq, PDBj:5dtq
PDBsum5dtq
PubMed27563394
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

[Back to BioLiP]