Structure of PDB 5drt Chain B Binding Site BS01

Receptor Information
>5drt Chain B (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKL
AMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTNTRPSTGLLRH
ILQQVYNHSVTDPEKLFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGS
GVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHA
EYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGG
RIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYLHTI
DRTILENYFSSLKN
Ligand information
Ligand ID5EG
InChIInChI=1S/C17H15Cl2N7O3/c18-11-5-7-12(8-6-11)20-17(28)23-22-16(27)9-26-15(21-24-25-26)10-29-14-4-2-1-3-13(14)19/h1-8H,9-10H2,(H,22,27)(H2,20,23,28)
InChIKeyZWKKYQAZABDTRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)OCc2nnnn2CC(=O)NNC(=O)Nc3ccc(cc3)Cl)Cl
CACTVS 3.385Clc1ccc(NC(=O)NNC(=O)Cn2nnnc2COc3ccccc3Cl)cc1
ACDLabs 12.01C(=O)(Cn1nnnc1COc2ccccc2Cl)NNC(=O)Nc3ccc(cc3)Cl
FormulaC17 H15 Cl2 N7 O3
Name2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide
ChEMBLCHEMBL4589517
DrugBank
ZINCZINC000584905066
PDB chain5drt 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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PDB5drt Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		F131 P133 D161 G163 S164 G165 Q168 V169 F239 V240 N241 S268 S269
Binding residue
(residue number reindexed from 1)		F117 P119 D147 G149 S150 G151 Q154 V155 F225 V226 N227 S254 S255
Annotation score1
Binding affinityBindingDB: IC50=4400nM
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:5drt, PDBe:5drt, PDBj:5drt
PDBsum5drt
PubMed27563395
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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