6DAI
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0000122 | biological_process | negative regulation of transcription by RNA polymerase II |
A | 0000123 | cellular_component | histone acetyltransferase complex |
A | 0001501 | biological_process | skeletal system development |
A | 0005515 | molecular_function | protein binding |
A | 0005634 | cellular_component | nucleus |
A | 0005654 | cellular_component | nucleoplasm |
A | 0006094 | biological_process | gluconeogenesis |
A | 0006325 | biological_process | chromatin organization |
A | 0006355 | biological_process | regulation of DNA-templated transcription |
A | 0006357 | biological_process | regulation of transcription by RNA polymerase II |
A | 0035064 | molecular_function | methylated histone binding |
A | 0035097 | cellular_component | histone methyltransferase complex |
A | 0042393 | molecular_function | histone binding |
A | 0042800 | molecular_function | histone H3K4 methyltransferase activity |
A | 0044545 | cellular_component | NSL complex |
A | 0044665 | cellular_component | MLL1/2 complex |
A | 0044666 | cellular_component | MLL3/4 complex |
A | 0045722 | biological_process | positive regulation of gluconeogenesis |
A | 0045815 | biological_process | transcription initiation-coupled chromatin remodeling |
A | 0045893 | biological_process | positive regulation of DNA-templated transcription |
A | 0045995 | biological_process | regulation of embryonic development |
A | 0048188 | cellular_component | Set1C/COMPASS complex |
A | 0051302 | biological_process | regulation of cell division |
A | 0051726 | biological_process | regulation of cell cycle |
A | 0071339 | cellular_component | MLL1 complex |
A | 0072686 | cellular_component | mitotic spindle |
A | 0090043 | biological_process | regulation of tubulin deacetylation |
A | 0140672 | cellular_component | ATAC complex |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 5 |
Details | binding site for residue DMS A 501 |
Chain | Residue |
A | PHE133 |
A | LYS259 |
A | TYR260 |
A | CYS261 |
A | G2V503 |
site_id | AC2 |
Number of Residues | 3 |
Details | binding site for residue DMS A 502 |
Chain | Residue |
A | TRP59 |
A | VAL116 |
A | HOH721 |
site_id | AC3 |
Number of Residues | 11 |
Details | binding site for residue G2V A 503 |
Chain | Residue |
A | SER91 |
A | PHE133 |
A | SER175 |
A | PHE219 |
A | TYR260 |
A | CYS261 |
A | PHE263 |
A | ILE305 |
A | DMS501 |
A | HOH886 |
A | SER49 |
site_id | AC4 |
Number of Residues | 9 |
Details | binding site for residue G2V A 504 |
Chain | Residue |
A | ASP107 |
A | TYR131 |
A | PHE133 |
A | PHE149 |
A | PRO173 |
A | VAL174 |
A | SER175 |
A | TYR191 |
A | HOH679 |
Functional Information from PROSITE/UniProt
site_id | PS00678 |
Number of Residues | 15 |
Details | WD_REPEATS_1 Trp-Asp (WD) repeats signature. LVSAsdDkTLKIWDV |
Chain | Residue | Details |
A | LEU102-VAL116 | |
A | ILE144-VAL158 | |
A | ILE186-THR200 | |
A | ILE274-LEU288 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 4 |
Details | SITE: Important for interaction with histone H3 |
Chain | Residue | Details |
A | ASP107 | |
A | PHE133 | |
A | PHE263 | |
A | GLU322 |
site_id | SWS_FT_FI2 |
Number of Residues | 1 |
Details | MOD_RES: N6-acetyllysine => ECO:0007744|PubMed:19608861 |
Chain | Residue | Details |
A | LYS112 |
site_id | SWS_FT_FI3 |
Number of Residues | 3 |
Details | CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733 |
Chain | Residue | Details |
A | LYS27 | |
A | LYS46 |