Structure of PDB 6hsa Chain A Binding Site BS01

Receptor Information

>6hsa Chain A (length=145) Species: 511680 (Eshraghiella crossota DSM 2876)

GSHMKILVINGPNLNFLGIREKNIYGNENYEYLVNMINEYCKSKNIEVEC
YQSNHEGAIIDKIQEAYFNGTDGIVINPGAYTHYSYAIRDALASVSHIKK
IEVHISNVNEREEFRHISVTEPVCNGQIVGQGLKGYIMAIDMLNS

Ligand information

• Ligand ID: SER
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
• InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CO)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)O
  CACTVS 3.341: N[C@@H](CO)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CO
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)O
• Formula: C3 H7 N O3
• Name: SERINE
• ChEMBL: CHEMBL11298
• DrugBank: DB00133
• ZINC: ZINC000000895034
• PDB chain: 6hsa Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hsa Unraveling the kinetic diversity of microbial 3-dehydroquinate dehydratases of shikimate pathway.
• Resolution: 0.92 Å
• Binding residue (original residue number in PDB): N106 Q124
• Binding residue (residue number reindexed from 1): N109 Q127
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P9 N10 R17 Y22 N74 A77 E99 H101 R108
• Catalytic site (residue number reindexed from 1): P12 N13 R20 Y25 N77 A80 E102 H104 R111
• Enzyme Commision number: 4.2.1.10: 3-dehydroquinate dehydratase.

Gene Ontology

Molecular Function

• GO:0003855 3-dehydroquinate dehydratase activity
• GO:0016829 lyase activity

Biological Process

• GO:0008652 amino acid biosynthetic process
• GO:0009073 aromatic amino acid family biosynthetic process
• GO:0009423 chorismate biosynthetic process
• GO:0019631 quinate catabolic process

External links

• PDB: RCSB:6hsa, PDBe:6hsa, PDBj:6hsa
• PDBsum: 6hsa
• UniProt: D4S0D1