Structure of PDB 5gmu Chain A Binding Site BS01

Receptor Information

>5gmu Chain A (length=84) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168)

TELELLRQKADELNLQILKLINERGNVVKEIGKAKEQGVNRFDPVRERTM
LNNIIENNDGPFENSTIQHIFKEIFKAGLELQEE

Ligand information

• Ligand ID: 7LH
• InChI: InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1
• InChIKey: RLGFSACCIOSKQS-UNIGVISCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(c(cc1CCC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O)O
  CACTVS 3.385: O[CH]1C[C](O)(C[CH](OC(=O)CCc2ccc(O)c(O)c2)[CH]1O)C(O)=O
  CACTVS 3.385: O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)CCc2ccc(O)c(O)c2)[C@H]1O)C(O)=O
  OpenEye OEToolkits 2.0.6: c1cc(c(cc1CCC(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O)O
• Formula: C16 H20 O9
• Name: (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
• PDB chain: 5gmu Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gmu Structure of Chorismate Mutase-like Domain of DAHPS from Bacillus subtilis Complexed with Novel Inhibitor Reveals Conformational Plasticity of Active Site.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): R27 R45 F46 D47 E51 M54 F79 K80 Q86
• Binding residue (residue number reindexed from 1): R24 R41 F42 D43 E47 M50 F75 K76 Q82
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
  5.4.99.5: chorismate mutase.

Gene Ontology

Biological Process

• GO:0046417 chorismate metabolic process

External links

• PDB: RCSB:5gmu, PDBe:5gmu, PDBj:5gmu
• PDBsum: 5gmu
• PubMed: 28743924
• UniProt: P39912|AROG_BACSU Protein AroA(G) (Gene Name=aroA)