Structure of PDB 5dsx Chain B Binding Site BS01

Receptor Information
>5dsx 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
AMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTPMKLNTRPSTG
LLRHILQQVYNHSVTDPEKLEPFSPEVYGETSFDLVAQMIDEIKMTDDDL
FVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKW
YGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFA
NMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKVSWTGKPV
SYYLHTIDRTILENYFSSLKN
Ligand information
Ligand ID5EW
InChIInChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32)
InChIKeyUFLRBTMJLDXXGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC
ACDLabs 12.01c1(nc(ccn1)NC)Nc2cc5c(cc2)cc(C)n5c3c(ncc(c3)C=4C(=O)N(C=CC=4C)C)Cl
CACTVS 3.385CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1
FormulaC26 H24 Cl N7 O
Name6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one
ChEMBLCHEMBL4549878
DrugBank
ZINCZINC000584904937
PDB chain5dsx Chain B Residue 1002 [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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PDB5dsx Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		F131 S140 L143 D161 S164 V169 F239 V240 N241 F243 S268 S269
Binding residue
(residue number reindexed from 1)		F123 S132 L135 D153 S156 V161 F231 V232 N233 F235 S260 S261
Annotation score1
Binding affinityMOAD: ic50=10nM
BindingDB: IC50=10.0nM
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:5dsx, PDBe:5dsx, PDBj:5dsx
PDBsum5dsx
PubMed27563395
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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