Structure of PDB 6eej Chain D Binding Site BS01

Receptor Information

>6eej Chain D (length=264) Species: 749414 (Streptomyces bingchenggensis BCW-1)

MKGYTVPLSPRGIANLAPAPPWHYAGTVVGVEFFTDPAAAAATLPEGLTP
DPDSAGRGVAMFIDWQYSSTGLEYLDPARSQYREFLITLDAHCNGAPVAW
CPYIYVDNDAAMARGWVQGFPKKLGAVHQTRAYSVGGPGTPVLGPGGQFG
ATASSAGQRIAEAKITLEQPVPDPAALMSRPVINLRHFPRLAAGQHDQPA
VHELVMSVLDDTAVSDAWVGTADLAFLPAHGEELADLPVRRTGKGFHFDL
AFTVTDLMTLADHS

Ligand information

• Ligand ID: J6S
• InChI: InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+
• InChIKey: YFKMPGYOVOFESP-ZPUQHVIOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-]
  OpenEye OEToolkits 2.0.6: c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[O-]
  CACTVS 3.385: OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O-])=O
  CACTVS 3.385: OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]([O-])=O
  ACDLabs 12.01: C(C([C@H]=C\C=C\c1ccc([N+](=O)[O-])cc1)=O)(O)=O
• Formula: C12 H9 N O5
• Name: (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid;
  4-nitro-cinnamylidenepyruvate, bound form
• PDB chain: 6eej Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6eej Mechanistic Studies of theStreptomyces bingchenggensisAldolase-Dehydratase: Implications for Substrate and Reaction Specificity in the Acetoacetate Decarboxylase-like Superfamily.
• Resolution: 1.892 Å
• Binding residue (original residue number in PDB): Y24 M61 Y82 E84 A111 R114 Q118 F120 K122 M178 V182
• Binding residue (residue number reindexed from 1): Y24 M61 Y82 E84 A111 R114 Q118 F120 K122 M178 V182
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016829 lyase activity

External links

• PDB: RCSB:6eej, PDBe:6eej, PDBj:6eej
• PDBsum: 6eej
• PubMed: 31524380
• UniProt: D7C0E5