Structure of PDB 4yav Chain A Binding Site BS01

Receptor Information

>4yav Chain A (length=262) Species: 627192 (Sphingobium sp. SYK-6)

PQELTIYHIPGCPFSERVEIMLELKGLRMKDVEIDISKPRPDWLLAKTGG
TTALPLLDVENGESLKESMVILRYLEQRYPEPAVAHPDPFCHAVEGMLAE
LAGPFSGAGYRMILNREIGKREEMRAAVDAEFGKVDAFLKRYATGSDFLF
DDRFGWAEVAFTPMFKRLWFLDYYEDYEVPANFDRVLRWRAACTAHPAAQ
YRSKEELLKLYYDYTQGGGNGRIPEGRSISSFSPDVDWRTRPMPPRDKWG
HAATDAELGLTR

Ligand information

• Ligand ID: GAZ
• InChI: InChI=1S/C20H27N3O9S/c1-31-15-5-3-11(7-16(15)32-2)14(24)10-33-9-13(19(28)22-8-18(26)27)23-17(25)6-4-12(21)20(29)30/h3,5,7,10,12-13,33H,4,6,8-9,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t12-,13-/m0/s1
• InChIKey: RZTBZJFXQSGYRQ-STQMWFEESA-N
• SMILES:
  CACTVS 3.385: COc1ccc(cc1OC)C(=O)/C=[SH]/C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
  CACTVS 3.385: COc1ccc(cc1OC)C(=O)C=[SH]C[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
  OpenEye OEToolkits 1.7.6: COc1ccc(cc1OC)C(=O)/C=S/C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
  ACDLabs 12.01: NC(C(O)=O)CCC(=O)NC(C(=O)NCC(O)=O)C\S=C\C(c1cc(OC)c(OC)cc1)=O
  OpenEye OEToolkits 1.7.6: COc1ccc(cc1OC)C(=O)C=SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• Formula: C20 H27 N3 O9 S
• Name: L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
• PDB chain: 4yav Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yav Structural and Biochemical Characterization of the Early and Late Enzymes in the Lignin beta-Aryl Ether Cleavage Pathway from Sphingobium sp. SYK-6.
• Resolution: 1.401 Å
• Binding residue (original residue number in PDB): I12 C15 F17 T55 A56 L57 E70 S71 Y113 N223
• Binding residue (residue number reindexed from 1): I9 C12 F14 T52 A53 L54 E67 S68 Y110 N220
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4yav, PDBe:4yav, PDBj:4yav
• PDBsum: 4yav
• PubMed: 26940872
• UniProt: G2IN94