Structure of PDB 5xnk Chain A Binding Site BS01

Receptor Information

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

LPILGVLGGMGPVVTAEFLKSIYEYNPFIDKEQESPNVIVFSFPSAPDRT
GSIDSGKEREFIDFIQVNLEHLNKLADCIVIGSCTAHYALPQIPENLKDK
LISLIKIADQELQEYNEPTLLLASTGTYQKKLFQEGCTTADLIISLSESD
QKLIHEMIYKVLKRGHDPLSILRDIEALLEKYNTRSYISGCTEFHLLTKS
LKLKGIDSIKAIDPLSTIAQNFSQLII

Ligand information

• Ligand ID: 2AS
• InChI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
• InChIKey: LXRUAYBIUSUULX-HRFVKAFMSA-N
• SMILES:
  CACTVS 3.352: C[CH]([C]O)[CH](N)[C](O)(=O)=O
  CACTVS 3.352: C[C@H]([C]O)[C@H](N)[C](O)(=O)=O
  OpenEye OEToolkits 1.7.0: C[C@H]([C]O)[C@@H](C(=O)(=O)O)N
  ACDLabs 10.04: O=C(O)C(C)C(N)C(=O)O
  OpenEye OEToolkits 1.7.0: CC([C]O)C(C(=O)(=O)O)N
• Formula: C5 H9 N O4
• Name: (2S,3S)-3-methyl-aspartic acid
• ChEMBL: CHEMBL76739
• DrugBank: DB04538
• ZINC: ZINC000000901781
• PDB chain: 5xnk Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xnk Structure-function Analyses of a Cyanobacterial Aspartate Racemase Reveal Its Catalytic Mechanism and Substrate Specificity
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): M14 R53 S87 C88 T89 C195 T196 E197
• Binding residue (residue number reindexed from 1): M10 R49 S83 C84 T85 C191 T192 E193
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R53 S87 T89 T129 K167 C195
• Catalytic site (residue number reindexed from 1): R49 S83 T85 T125 K163 C191

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:5xnk, PDBe:5xnk, PDBj:5xnk
• PDBsum: 5xnk
• UniProt: Q9RNB4