Structure of PDB 4qrn Chain D Binding Site BS02

Receptor Information

>4qrn Chain D (length=350) Species: 279238 (Novosphingobium aromaticivorans DSM 12444)

TQDLKTGGEQGYLRIATEEAFATREIIDVYLRMIRDGTADKGMVSLWGFY
AQSPSERATQILERLLDLGERRIADMDATGIDKAILALTSPGVQPLHDLD
EARTLATRANDTLADACQKYPDRFIGMGTVAPQDPEWSAREIHRGARELG
FKGIQINSHTQGRYLDEEFFDPIFRALVEVDQPLYIHPATSPDSMIDPML
EAGLDGAIFGFGVETGMHLLRLITIGIFDKYPSLQIMVGHMGEALPYWLY
RLDYMHQAGVRSQRYERMKPLKKTIEGYLKSNVLVTNSGVAWEPAIKFCQ
QVMGEDRVMYAMDYPYQYVADEVRAMDAMDMSAQTKKKFFQTNAEKWFKL

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: 4qrn Chain D Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qrn Crystal Structure of 5-Carboxyvanillate Decarboxylase from Novosphingobium Aromaticivorans
• Resolution: 1.07 Å
• Binding residue (original residue number in PDB): Y51 T90 H188 A208 F212 H241 D314 Y317
• Binding residue (residue number reindexed from 1): Y50 T89 H187 A207 F211 H240 D313 Y316
• 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:4qrn, PDBe:4qrn, PDBj:4qrn
• PDBsum: 4qrn
• UniProt: Q2GA79