Structure of PDB 1xhl Chain B Binding Site BS02

Receptor Information

>1xhl Chain B (length=274) Species: 6239 (Caenorhabditis elegans)

RFSGKSVIITGSSNGIGRSAAVIFAKEGAQVTITGRNEDRLEETKQQILK
AGVPAEKINAVVADVTEASGQDDIINTTLAKFGKIDILVNNAGANLADGT
ANTDQPVELYQKTFKLNFQAVIEMTQKTKEHLIKTKGEIVNVSSIVAGPQ
AHSGYPYYACAKAALDQYTRCTAIDLIQHGVRVNSVSPGAVATGFMGAMG
LPETASDKLYSFIGSRKECIPVGHCGKPEEIANIIVFLADRNLSSYIIGQ
SIVADGGSTLVMGMQTHDLMSVLS

Ligand information

• Ligand ID: TNE
• InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
• InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CN1[C@H]2CC[C@@H]1CC(=O)C2
  OpenEye OEToolkits 1.5.0: CN1C2CCC1CC(=O)C2
  CACTVS 3.341: CN1[CH]2CC[CH]1CC(=O)C2
  ACDLabs 10.04: O=C1CC2N(C)C(C1)CC2
• Formula: C8 H13 N O
• Name: 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE;
  TROPINONE
• ChEMBL: CHEMBL1236344
• DrugBank: DB01874
• ZINC: ZINC000012359923
• PDB chain: 1xhl Chain B Residue 2279

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xhl Crystal Structure of putative Tropinone Reductase-II from Caenorhabditis Elegans with Cofactor and Substrate
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): A192 F197
• Binding residue (residue number reindexed from 1): A190 F195
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G17 F26 Q32 N92 S146 Q152 Y157 Y160 K164 E205
• Catalytic site (residue number reindexed from 1): G15 F24 Q30 N90 S144 Q150 Y155 Y158 K162 E203
• Enzyme Commision number: 1.1.1.236: tropinone reductase II.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:1xhl, PDBe:1xhl, PDBj:1xhl
• PDBsum: 1xhl
• UniProt: Q19774