Structure of PDB 8xe3 Chain B Binding Site BS02

Receptor Information

>8xe3 Chain B (length=240) Species: 1540222 (Narcissus aff. pseudonarcissus MK-2014)

GPGMSIDDYSLVHKNILHSEDLLKYILETSAYPREHEQLKGLREVTEKHE
WSSALVPADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDGKI
TAIDVNKSYYEIGLPFIQKAGVEHKINFIESEALPVLDQMLEEMKEEDLY
DYAFVDADKSNYANYHERLVKLVRIGGAILYDNTLWYGSVAYPEYPGLHP
EEEVARLSFRNLNTFLAADPRVEISQVSIGDGVTICRRLY

Ligand information

• Ligand ID: SAH
• InChI: InChI=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
• InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
• SMILES:
  CACTVS 3.341: N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
  CACTVS 3.341: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
• Formula: C14 H20 N6 O5 S
• Name: S-ADENOSYL-L-HOMOCYSTEINE
• ChEMBL: CHEMBL418052
• DrugBank: DB01752
• ZINC: ZINC000004228232
• PDB chain: 8xe3 Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8xe3 Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases
• Resolution: 1.72 Å
• Binding residue (original residue number in PDB): A53 L54 V55 G79 V80 Y81 S85 D103 V104 Y108 E131 A132 D155 A156 Y164
• Binding residue (residue number reindexed from 1): A54 L55 V56 G80 V81 Y82 S86 D104 V105 Y109 E132 A133 D156 A157 Y165
• Annotation score: 5

External links

• PDB: RCSB:8xe3, PDBe:8xe3, PDBj:8xe3
• PDBsum: 8xe3
• UniProt: A0A077EWA5|NOMT_NARAP Norbelladine 4'-O-methyltransferase (Gene Name=N4OMT)