Structure of PDB 2ae2 Chain A Binding Site BS02

Receptor Information

>2ae2 Chain A (length=259) Species: 4076 (Datura stramonium)

AGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLT
QWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYK
EAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGAL
AVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTI
QDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVD
GGLMANCGF

Ligand information

• Ligand ID: PTO
• InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
• InChIKey: CYHOMWAPJJPNMW-RNLVFQAGSA-N
• SMILES:
  CACTVS 3.341: CN1[C@H]2CC[C@@H]1CC(O)C2
  ACDLabs 10.04: OC2CC1N(C)C(CC1)C2
  CACTVS 3.341: CN1[CH]2CC[CH]1CC(O)C2
  OpenEye OEToolkits 1.5.0: CN1[C@H]2CC[C@@H]1CC(C2)O
  OpenEye OEToolkits 1.5.0: CN1C2CCC1CC(C2)O
• Formula: C8 H15 N O
• Name: PSEUDOTROPINE
• ChEMBL: CHEMBL1235490
• DrugBank: DB04026
• ZINC: ZINC000100019971
• PDB chain: 2ae2 Chain A Residue 262

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ae2 Structure of tropinone reductase-II complexed with NADP+ and pseudotropine at 1.9 A resolution: implication for stereospecific substrate binding and catalysis.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): S146 E156 Y159 L196
• Binding residue (residue number reindexed from 1): S145 E155 Y158 L195
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G20 S146 Y159 K163
• Catalytic site (residue number reindexed from 1): G19 S145 Y158 K162
• Enzyme Commision number: 1.1.1.236: tropinone reductase II.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0050358 tropinone reductase activity

Biological Process

• GO:0009710 tropane alkaloid biosynthetic process

External links

• PDB: RCSB:2ae2, PDBe:2ae2, PDBj:2ae2
• PDBsum: 2ae2
• PubMed: 10387002
• UniProt: P50163|TRN2_DATST Tropinone reductase 2 (Gene Name=TR2)