Structure of PDB 1n31 Chain A Binding Site BS04

Receptor Information

>1n31 Chain A (length=386) Species: 1147 (Synechocystis sp. PCC 6714)

TPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAAN
QHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEI
LLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPK
TRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPL
DFSRLEVDYYAFTGHAWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYG
AKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQ
RSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRI
YLRTIADPDCIRACCHYITDEEEINHLLARLADFGP

Ligand information

• Ligand ID: CYS
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CS)C(O)=O
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)S
  CACTVS 3.341: N[C@@H](CS)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CS
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)S
• Formula: C3 H7 N O2 S
• Name: CYSTEINE
• ChEMBL: CHEMBL863
• DrugBank: DB00151
• ZINC: ZINC000000895042
• PDB chain: 1n31 Chain A Residue 3003

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1n31 Snapshots of the Cystine Lyase "C-DES" during Catalysis: Studies in Solution and in the Crystalline State
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): F52 W251
• Binding residue (residue number reindexed from 1): F45 W244
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H114 D197 A199 Q200 A223 R360
• Catalytic site (residue number reindexed from 1): H107 D190 A192 Q193 A216 R353
• Enzyme Commision number: 4.4.1.-

Gene Ontology

Molecular Function

• GO:0016829 lyase activity

External links

• PDB: RCSB:1n31, PDBe:1n31, PDBj:1n31
• PDBsum: 1n31
• PubMed: 12386155
• UniProt: Q9ZHG9