Structure of PDB 1elu Chain A Binding Site BS01

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: PDA
• InChI: InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
• InChIKey: WACJCHFWJNNBPR-ZETCQYMHSA-N
• SMILES:
  CACTVS 3.341: C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
  ACDLabs 10.04: O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
  CACTVS 3.341: C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
• Formula: C11 H17 N2 O7 P
• Name: 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID;
  PYRIDOXYL-ALANINE-5-PHOSPHATE
• DrugBank: DB04467
• ZINC: ZINC000002046812
• PDB chain: 1elu Chain A Residue 400

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): N87 V88 T89 H114 W168 D197 A199 K223 R360 R369
• Binding residue (residue number reindexed from 1): N75 V76 T77 H102 W156 D185 A187 K211 R348 R357
• 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