Structure of PDB 4gec Chain C Binding Site BS01

Receptor Information

>4gec Chain C (length=259) Species: 83333 (Escherichia coli K-12)

GLVPRGSMILHAQAKHGKPGLPWLVFLHGFSGDCHEWQEVGEAFADYSRL
YVDLPGHGGSAAISVDGFDDVTDLLRKTLVSYNILDFWLVGYSLGGRVAM
MAACQGLAGLCGVIVEGGHPGLQNAEQRAEAQRSDRQWVQRFLTEPLTAV
FADWYQQPVFASLNDDQRRELVALRSNNNGATLAAMLEATSLAVQPDLRA
NLSARTFAFYYLCGERDSKFRALAAELAADCHVIPRAGHNAHRENPAGVI
ASLAQILRF

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 4gec Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gec Crystal Structures of E. coli Native MenH and Two Active Site Mutants.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): S86 L87 R90
• Binding residue (residue number reindexed from 1): S93 L94 R97
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.99.20: 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0070205 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase activity

Biological Process

• GO:0009234 menaquinone biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4gec, PDBe:4gec, PDBj:4gec
• PDBsum: 4gec
• PubMed: 23637813
• UniProt: P37355|MENH_ECOLI 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase (Gene Name=menH)