Structure of PDB 1elu Chain A Binding Site BS02

Receptor Information

>1elu Chain A (length=381) Species: 1147 (Synechocystis sp. PCC 6714)

QFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQ
LIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDC
EHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVI
LSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRL
EVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEP
TGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFL
WRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTI
ADPDCIRACCHYITDEEEINHLLARLADFGP

Ligand information

• Ligand ID: CSS
• InChI: InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: XBKONSCREBSMCS-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)SS
  CACTVS 3.341: N[CH](CSS)C(O)=O
  CACTVS 3.341: N[C@@H](CSS)C(O)=O
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)SS
  ACDLabs 10.04: O=C(O)C(N)CSS
• Formula: C3 H7 N O2 S2
• Name: S-MERCAPTOCYSTEINE
• DrugBank: DB02761
• PDB chain: 1elu Chain A Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1elu Crystal structure of the cystine C-S lyase from Synechocystis: stabilization of cysteine persulfide for FeS cluster biosynthesis.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H114 W168 R360
• Binding residue (residue number reindexed from 1): H102 W156 R348
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H114 D197 A199 Q200 K223 R360
• Catalytic site (residue number reindexed from 1): H102 D185 A187 Q188 K211 R348

Gene Ontology

Molecular Function

• GO:0016829 lyase activity

External links

• PDB: RCSB:1elu, PDBe:1elu, PDBj:1elu
• PDBsum: 1elu
• PubMed: 10760256
• UniProt: Q9ZHG9