Structure of PDB 5mif Chain C Binding Site BS01

Receptor Information

>5mif Chain C (length=301) Species: 656061 (Tuber melanosporum Mel28)

QLDPITQAYADAISSRPSLFAFPLPEIRDGYQSSTEFTTKILSLPVGPTG
NVTAYLYKPVDLLPVIAYFHGGGWVFGGPKSYRGLITNLIRESGAAVFFV
DYTLTPKVAYPVPNEQCYAAVQWLLEHGEKLGVDPTNMGFGGDSAGGELS
SSVSLLSIKRKTPLPKFQVLIYPATDLACESATFKEFPNGPGLTTDEIRF
AASLFTPDPKSRLEDVASPGRASDEDLAKFPETLIVVAEVDPIRQQGEDF
GRRLQKLGVRAAIIRVLGTIHGFASIDVLSEAPGAKATIELIGYKFKKAL
H

Ligand information

• Ligand ID: TRT
• InChI: InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
• InChIKey: HEUDUECKTWTQQR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC
  CACTVS 3.341: COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
  OpenEye OEToolkits 1.5.0: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC
• Formula: C21 H36 O4
• Name: FRAGMENT OF TRITON X-100;
  1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE
• DrugBank: DB02080
• ZINC: ZINC000005885272
• PDB chain: 5mif Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mif A family of archaea-like carboxylesterases preferentially expressed in the symbiotic phase of the mycorrhizal fungus Tuber melanosporum.
• Resolution: 2.141 Å
• Binding residue (original residue number in PDB): G118 G119 W120 S190 A191 A220 I244 I289
• Binding residue (residue number reindexed from 1): G72 G73 W74 S144 A145 A174 I198 I243
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G118 G119 S190 A220 C225 D287 H317
• Catalytic site (residue number reindexed from 1): G72 G73 S144 A174 C179 D241 H271

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:5mif, PDBe:5mif, PDBj:5mif
• PDBsum: 5mif
• PubMed: 28794466
• UniProt: D5GA36