Structure of PDB 4qs5 Chain A Binding Site BS02

Receptor Information

>4qs5 Chain A (length=349) Species: 279238 (Novosphingobium aromaticivorans DSM 12444)

QDLKTGGEQGYLRIATEEAFATREIIDVYLRMIRDGTADKGMVSLWGFYA
QSPSERATQILERLLDLGERRIADMDATGIDKAILALTSPGVQPLHDLDE
ARTLATRANDTLADACQKYPDRFIGMGTVAPQDPEWSAREIHRGARELGF
KGIQINSHTQGRYLDEEFFDPIFRALVEVDQPLYIHPATSPDSMIDPMLE
AGLDGAIFGFGVETGMHLLRLITIGIFDKYPSLQIMVGHMGEALPYWLYR
LDYMHQAGVRSQRYERMKPLKKTIEGYLKSNVLVTNSGVAWEPAIKFCQQ
VMGEDRVMYAMNYPYQYVADEVRAMDAMDMSAQTKKKFFQTNAEKWFKL

Ligand information

• Ligand ID: 1DF
• InChI: InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
• InChIKey: AEDVAGWYAKIOIM-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: [O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O
  CACTVS 3.385: COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O
  OpenEye OEToolkits 1.7.6: COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O
• Formula: C8 H7 N O6
• Name: 4-hydroxy-3-methoxy-5-nitrobenzoic acid
• ZINC: ZINC000037011453
• PDB chain: 4qs5 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qs5 Crystal Structure of 5-CARBOXYVANILLATE Decarboxylase from Novosphingobium Aromaticivorans
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): Y51 T90 H188 F212 H241 N314 Y317
• Binding residue (residue number reindexed from 1): Y49 T88 H186 F210 H239 N312 Y315
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016829 lyase activity
• GO:0016831 carboxy-lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0019748 secondary metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:4qs5, PDBe:4qs5, PDBj:4qs5
• PDBsum: 4qs5
• UniProt: Q2GA79