Structure of PDB 8q9w Chain A Binding Site BS01

Receptor Information

>8q9w Chain A (length=271) Species: 9606 (Homo sapiens)

FYLRNFNNWMKSVLIGEFLEKVRQKKKRDITVLDLGCGKGGDLLKWKKGR
INKLVCTDIADVSVKQCQQRYEDMKNRRDSEYIFSAEFITADSSKELLID
KFRDPQMCFDICSCQFVCHYSFESYEQADMMLRNACERLSPGGYFIGTTP
NSFELIRRLEASETESFGNEIYTVKFQKKGDYPLFGCKYDFNLEGVVDVP
EFLVYFPLLNEMAKKYNMKLVYKKTFLEFYEEKIKNNENKMLLKRMGLGC
LSKSEWEATSIYLVFAFEKQQ

Ligand information

• Ligand ID: SFG
• InChI: InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
• InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
  CACTVS 3.370: N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.370: N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H23 N7 O5
• Name: SINEFUNGIN;
  ADENOSYL-ORNITHINE
• ChEMBL: CHEMBL1214186
• DrugBank: DB01910
• ZINC: ZINC000004217451
• PDB chain: 8q9w Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q9w Structure-Guided Design of HsRNMT inhibitors
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): K180 G205 D227 I228 Q284 F285 Y289 M300
• Binding residue (residue number reindexed from 1): K11 G36 D58 I59 Q115 F116 Y120 M131
• Annotation score: 3

External links

• PDB: RCSB:8q9w, PDBe:8q9w, PDBj:8q9w
• PDBsum: 8q9w
• UniProt: O43148|MCES_HUMAN mRNA cap guanine-N7 methyltransferase (Gene Name=RNMT)