Structure of PDB 5xnj Chain A Binding Site BS01

Receptor Information

>5xnj Chain A (length=227) Species: 267872 (Microcystis aeruginosa PCC 7806)

LPILGVLGGMGPVVTAEFLKSIYEYNPFIDKEQESPNVIVFSFPSAPDRT
GSIDSGKEREFIDFIQVNLEHLNKLADCIVIGSCTAHYALPQIPENLKDK
LISLIKIADQELQEYNEPTLLLASTGTYQKKLFQEGCTTADLIISLSESD
QKLIHEMIYKVLKRGHDPLSILRDIEALLEKYNTRSYISGSTEFHLLTKS
LKLKGIDSIKAIDPLSTIAQNFSQLII

Ligand information

• Ligand ID: GLU
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
• InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(N)CCC(=O)O
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)C(C(=O)O)N
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[C@@H](CCC(O)=O)C(O)=O
  CACTVS 3.370: N[CH](CCC(O)=O)C(O)=O
• Formula: C5 H9 N O4
• Name: GLUTAMIC ACID
• ChEMBL: CHEMBL575060
• DrugBank: DB00142
• ZINC: ZINC000001482113
• PDB chain: 5xnj Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xnj Structure-function Analyses of a Cyanobacterial Aspartate/Glutamate Racemase Reveal Its Catalytic Mechanism and Substrate Specificity
• Resolution: 2.82 Å
• Binding residue (original residue number in PDB): R53 S87 C88 T89 K167 S195 T196 E197
• Binding residue (residue number reindexed from 1): R49 S83 C84 T85 K163 S191 T192 E193
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): R53 S87 T89 T129 K167 S195
• Catalytic site (residue number reindexed from 1): R49 S83 T85 T125 K163 S191

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0016855 racemase and epimerase activity, acting on amino acids and derivatives
• GO:0036361 racemase activity, acting on amino acids and derivatives

External links

• PDB: RCSB:5xnj, PDBe:5xnj, PDBj:5xnj
• PDBsum: 5xnj
• UniProt: Q9RNB4