Structure of PDB 5mw3 Chain B Binding Site BS01

Receptor Information
>5mw3 Chain B (length=321) 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
NMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKVSWTGKPV
SYYLHTIDRTILENYFSSLKN
Ligand information
Ligand ID5JJ
InChIInChI=1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24)
InChIKeyXBWBLXQDIZDDLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC#CCC
CACTVS 3.385CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl
OpenEye OEToolkits 1.9.2CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl
FormulaC20 H17 Cl2 N3
NameN~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
ChEMBL
DrugBank
ZINC
PDB chain5mw3 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

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PDB5mw3 Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		F131 S140 L143 F239 N241 V267 S268 S269 V310 Y312
Binding residue
(residue number reindexed from 1)		F123 S132 L135 F231 N233 V259 S260 S261 V300 Y302
Annotation score1
Binding affinityMOAD: ic50=190nM
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
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Biological Process
External links
PDB RCSB:5mw3, PDBe:5mw3, PDBj:5mw3
PDBsum5mw3
PubMed28337327
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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