Structure of PDB 8fjm Chain A Binding Site BS01

Receptor Information
>8fjm Chain A (length=251) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GELGAGTPHEPYNLPLRGNPNKSGCHHCLADQCHCVFFERLLDATFRRLD
IKRITEVSGSRHLCAKSLLPTFVSRMVRLMEITSEDTFYDLGCGNGSILF
QVAFLTGARCVGIEISEHNAKVAKKAWEVIRPELEGSSGRSMSEVNIITS
DMTKILADERLFESERGKTVILLSNLLFPKSLTHYLSERFRRVPSGTRIL
CFDDLYPHSRSVAAIRDPEAFRLFAMTDYRWQECSVEWCTRDGPFFIHRR
R
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain8fjm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fjm Structure and Mechanism of the atypical Trypanosoma brucei DOT1A histone H3K76 methyltransferase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H106 C108 A109 S111 L112 D134 G136 C137 I142 E158 I159 D195 M196 F222
Binding residue
(residue number reindexed from 1)		H62 C64 A65 S67 L68 D90 G92 C93 I98 E114 I115 D151 M152 F178
Annotation score5
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:8fjm, PDBe:8fjm, PDBj:8fjm
PDBsum8fjm
PubMed38503750
UniProtQ581Z0

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