Structure of PDB 4er6 Chain A Binding Site BS01

Receptor Information
>4er6 Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKL
AMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPS
TGLLRHILQQVYNHSVTDPEKLNPFSPEVYGETSFDLVAQMIDEIKMTDD
DLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWM
KWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKER
FANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWT
GKPVSYYLHTIDRTILENYFSSLKNPKLREEQEAA
Ligand information
Ligand IDAW2
InChIInChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKeyIQCKJUKAQJINMK-HUBRGWSESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cc(c4c3ncnc4N)Br)O)O
OpenEye OEToolkits 1.7.6CC(C)[N@](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)O
ACDLabs 12.01Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(C)C)CCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N
FormulaC28 H40 Br N7 O4
Name5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL3087498
DrugBank
ZINCZINC000097956664
PDB chain4er6 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4er6 Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D161 G163 S164 G165 V169 E186 K187 D222 F223 F239 N241 F245 V267 S268 Y312
Binding residue
(residue number reindexed from 1)		D155 G157 S158 G159 V163 E180 K181 D216 F217 F233 N235 F239 V261 S262 Y306
Annotation score1
Binding affinityBindingDB: Kd=0.060000nM,IC50=8.8nM,EC50=9.0nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4er6, PDBe:4er6, PDBj:4er6
PDBsum4er6
PubMed23250418
UniProtQ8TEK3|DOT1L_HUMAN Histone-lysine N-methyltransferase, H3 lysine-79 specific (Gene Name=DOT1L)

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