Structure of PDB 7n4z Chain B Binding Site BS01

Receptor Information

>7n4z Chain B (length=182) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium)

KKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTL
YLHLTHDMCQSLIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQ
LAVSEKLTKETRQRARDMFPELRDLCYRSLLMVFMSDEYRAFGDGLFMAL
AETTMDFAARDPARAGEYIALGFEAMWRALTR

Ligand information

• Ligand ID: 08N
• InChI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
• InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
  OpenEye OEToolkits 2.0.7: CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
  CACTVS 3.385: COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
  ACDLabs 12.01: COc1c2OCOc2cc2CCN(C)C(C3OC(=O)c4c(OC)c(ccc43)OC)c12
  CACTVS 3.385: COc1ccc2[CH](OC(=O)c2c1OC)[CH]3N(C)CCc4cc5OCOc5c(OC)c34
• Formula: C22 H23 N O7
• Name: noscapine;
  (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
• ChEMBL: CHEMBL364713
• DrugBank: DB06174
• ZINC: ZINC000019418974
• PDB chain: 7n4z Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7n4z Using fungible biosensors to evolve improved alkaloid biosyntheses.
• Resolution: 2.21 Å
• Binding residue (original residue number in PDB): M66 C67 R124 F127 L130 R131 C134 Y135 D152 F155
• Binding residue (residue number reindexed from 1): M58 C59 R116 F119 L122 R123 C126 Y127 D144 F147
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0003723 RNA binding

External links

• PDB: RCSB:7n4z, PDBe:7n4z, PDBj:7n4z
• PDBsum: 7n4z
• PubMed: 35799063
• UniProt: Q8ZR43|HTHTR_SALTY Transcriptional regulator RamR (Gene Name=ramR)