Structure of PDB 5dtm Chain A Binding Site BS01

Receptor Information
>5dtm Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLA
MENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGNTRPSTGLLRHIL
QQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVD
LGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGK
KHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMK
EGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSWTGKPVSYY
LHTIDRTILENYFSSLKNP
Ligand information
Ligand ID5F4
InChIInChI=1S/C13H10Cl2N2O2/c1-16-13(19)10-5-7(6-17-10)12(18)11-8(14)3-2-4-9(11)15/h2-6,17H,1H3,(H,16,19)
InChIKeyIMCVPHRDALQWTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cc(C(NC)=O)nc1)C(=O)c2c(cccc2Cl)Cl
OpenEye OEToolkits 1.9.2CNC(=O)c1cc(c[nH]1)C(=O)c2c(cccc2Cl)Cl
CACTVS 3.385CNC(=O)c1[nH]cc(c1)C(=O)c2c(Cl)cccc2Cl
FormulaC13 H10 Cl2 N2 O2
Name4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL1312860
DrugBank
ZINCZINC000001391017
PDB chain5dtm Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dtm Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F131 S140 L143 V144 F239 N241 F243 S268 S269 S311 Y312
Binding residue
(residue number reindexed from 1)		F120 S129 L132 V133 F228 N230 F232 S257 S258 S298 Y299
Annotation score1
Binding affinityMOAD: Kd~50uM
PDBbind-CN: -logKd/Ki=4.30,Kd~50uM
BindingDB: Kd=50000nM,IC50=320000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5dtm, PDBe:5dtm, PDBj:5dtm
PDBsum5dtm
PubMed27563394
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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