Structure of PDB 8aoz Chain AAA Binding Site BS01

Receptor Information

>8aoz Chain AAA (length=325) Species: 212423 (Streptomyces kaniharaensis)

GAVRVSAPARLSFTAISLDGSSLRRNGIAAMAVDRPGLTAEVREAADGIV
AVTGTAEETARELAAALEALRKLWDGPAARVDVLEALPQHSGFGSKTSTL
LAVGHAYGRLCGVEPDLRELARTLGRGRTSGASTGLSAYGGFLVDGGHVN
PPDFAEAPQKYLRVAPPKPVVRLDFPDWPVLVLLTHGRHLGGQEELEWFH
SVAPIPAEESWRTSHLVFMGLAPAVLEQDFDAFCAAVNEITFTGHFKQAQ
IAFQGDAVADVLEAGRAAPSVDAIALSVTGPACFAFTKRPEDAERWAWEL
KNRGLIRDFWFTRANNQGLATTVVS

Ligand information

• Ligand ID: MZU
• InChI: InChI=1S/C9H14N3O9P/c10-3-4(11-12-5(3)9(15)16)8-7(14)6(13)2(21-8)1-20-22(17,18)19/h2,6-8,13-14H,1,10H2,(H,11,12)(H,15,16)(H2,17,18,19)/t2-,6-,7-,8+/m1/s1
• InChIKey: KFBPDQGSYVBBLS-UOQNBVRUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O
  CACTVS 3.385: Nc1c([nH]nc1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O
  CACTVS 3.385: Nc1c([nH]nc1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O
  OpenEye OEToolkits 2.0.7: C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O
• Formula: C9 H14 N3 O9 P
• Name: 4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid
• PDB chain: 8aoz Chain AAA Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aoz Experimental and computational snapshots of C-C bond formation in a C-nucleoside synthase.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R19 S21 T106 T138 S139 S142 V294
• Binding residue (residue number reindexed from 1): R10 S12 T97 T129 S130 S133 V278
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016301 kinase activity

Biological Process

• GO:0008652 amino acid biosynthetic process
• GO:0016310 phosphorylation

External links

• PDB: RCSB:8aoz, PDBe:8aoz, PDBj:8aoz
• PDBsum: 8aoz
• PubMed: 36629016
• UniProt: A0A5S9CYM0