Structure of PDB 6e6i Chain A Binding Site BS02

Receptor Information

>6e6i Chain A (length=332) Species: 627192 (Sphingobium sp. SYK-6)

MIIDCHGHVSAPVELWAYKASLLAHRGSHGRGGVKVTDEQIIAAAHHKET
WPDGHIELLHNHGTDMQLISPRPFQMMNSAKPARVVHWFCEEVNTLIHRQ
CTLIPEMFIPVAGLPQVAGEPIENVFAEMDRCVSMGFKGFLLNPDPYENG
AEEAPPLGDRYWYPLYEKLCELDLPAHIHATGSQSERSPYSLHFINEETI
ATYNLCTSSVFDDFPQLKVVVSHGGGAIPYQLGRFESQSRRSKHLFSERM
AKLYFDTVLYTEGALRLLIETVGPERCLFGSECPGVGSTIDPATGKQMDH
IAPFIQKFDFLSDADKKLIFEDNARKVFNLEV

Ligand information

• Ligand ID: HVS
• InChI: InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-
• InChIKey: JCSKQBIZFFCCKU-UVTPKQPNSA-M
• SMILES:
  OpenEye OEToolkits 2.0.6: C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-]
  CACTVS 3.385: CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O
  ACDLabs 12.01: C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O-]
  OpenEye OEToolkits 2.0.6: CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[O-]
  CACTVS 3.385: CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O
• Formula: C13 H11 O4
• Name: (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
• PDB chain: 6e6i Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e6i Metal- and Serine-Dependent Meta-Cleavage Product Hydrolases Utilize Similar Nucleophile-Activation Strategies
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): H6 H8 W51 R72 P73 F74 H179 F194 H223 E282 G285 V286
• Binding residue (residue number reindexed from 1): H6 H8 W51 R72 P73 F74 H179 F194 H223 E282 G285 V286
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016829 lyase activity
• GO:0016831 carboxy-lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0019748 secondary metabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6e6i, PDBe:6e6i, PDBj:6e6i
• PDBsum: 6e6i
• UniProt: G2IN02