Structure of PDB 4yai Chain B Binding Site BS02

Receptor Information

>4yai Chain B (length=273) Species: 627192 (Sphingobium sp. SYK-6)

MDIAGTTAFITGGASGIGFGIAQRLLANGARLVLADIRQDHLDEARQFFE
ERQQGRNVHTIRLDVSDRAQMAEAARECEAVMGGPDILINNAGIDPSGPF
KDATYQDWDYGLAINLMGPINGIMAFTPGMRARGRGGHIVNTASLAGLTP
MPSFMAIYATAKAAVITLTETIRDSMAEDNIGVTVLMPGPIKSRIHESGQ
NRPERFRAGSGLAETEQQLAKRVVADNWMEPTEVGDMIVDAIVHNKLYVS
THGNWRETCEARFQALLDSMPEA

Ligand information

• Ligand ID: GGE
• InChI: InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1
• InChIKey: PPZSOILKWHVNNS-SJORKVTESA-N
• SMILES:
  CACTVS 3.385: COc1ccccc1O[CH](CO)[CH](O)c2ccc(O)c(OC)c2
  OpenEye OEToolkits 1.9.2: COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)O)O
  OpenEye OEToolkits 1.9.2: COc1ccccc1O[C@H](CO)[C@H](c2ccc(c(c2)OC)O)O
  ACDLabs 12.01: O(c1ccccc1OC)C(CO)C(O)c2ccc(O)c(OC)c2
  CACTVS 3.385: COc1ccccc1O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2
• Formula: C17 H20 O6
• Name: (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
• ZINC: ZINC000016697968
• PDB chain: 4yai Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yai Structural and Biochemical Characterization of the Early and Late Enzymes in the Lignin beta-Aryl Ether Cleavage Pathway from Sphingobium sp. SYK-6.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D95 S144 M151 M155 Y158 P188 G189 R222 W228 W255
• Binding residue (residue number reindexed from 1): D95 S144 M151 M155 Y158 P188 G189 R222 W228 W255
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S144 Y158 K162 P203
• Catalytic site (residue number reindexed from 1): S144 Y158 K162 P203

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4yai, PDBe:4yai, PDBj:4yai
• PDBsum: 4yai
• PubMed: 26940872
• UniProt: C0SUJ9