Structure of PDB 5wxz Chain A Binding Site BS01

Receptor Information

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

LPILGVLGGMGPVVTAEFLKSIYEYNPFIDKEQESPNVIVFSFPSAPDRT
GSIDSGKEREFIDFIQVNLEHLNKLADCIVIGSCTAHYALPQIPENLKDK
LISLIKIADQELQEYNEPTLLLASTGTYQKKLFQEGCTTADLIISLSESD
QKLIHEMIYKVLKRGHDPLSILRDIEALLEKYNTRSYISGSTEFHLLTKS
LKLKGIDSIKAIDPLSTIAQNFSQLII

Ligand information

• Ligand ID: DAS
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
• InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)C(=O)O
  CACTVS 3.341: N[CH](CC(O)=O)C(O)=O
  CACTVS 3.341: N[C@H](CC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C([C@H](C(=O)O)N)C(=O)O
  ACDLabs 10.04: O=C(O)CC(N)C(=O)O
• Formula: C4 H7 N O4
• Name: D-ASPARTIC ACID
• ChEMBL: CHEMBL29757
• DrugBank: DB02655
• ZINC: ZINC000000895218
• PDB chain: 5wxz Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wxz Structural insights into the catalysis and substrate specificity of cyanobacterial aspartate racemase McyF.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): M14 R53 S87 C88 T89 K167 S195 T196 E197
• Binding residue (residue number reindexed from 1): M10 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:5wxz, PDBe:5wxz, PDBj:5wxz
• PDBsum: 5wxz
• PubMed: 31101340
• UniProt: Q9RNB4