Structure of PDB 5fwn Chain B Binding Site BS01

Receptor Information

>5fwn Chain B (length=282) Species: 31958 (Amycolatopsis orientalis)

NLPVTVAGLGPMGSALAAALLDRGHDVTVWNRSPGKAAPLVAKGARQADD
IVDAVSASRLLVVCLADYDALYSALGPAREALRGRVVVNLNSGTPKEANE
ALRWAERHGTGYLDGAIMVPPAMVGHPGSVFLYSGSAEVFEEYKETLAGL
GDPVHLGTEAGLAVLYNTALLSMMYSSMNGFLHAAALVGSAGVPAAEFTK
LAVDWFLPAVIGQIIKAEAPTIYPGDAGSLEMNVTTLKHIIGTSQEQGVD
TEIPVRNKELLDRAVAAGFGESSYYSVIELWR

Ligand information

• Ligand ID: YLG
• InChI: InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1
• InChIKey: QPILYVQSKNWRDD-MRVPVSSYSA-N
• SMILES:
  CACTVS 3.385: C[CH]1NCCc2ccccc12
  CACTVS 3.385: C[C@H]1NCCc2ccccc12
  OpenEye OEToolkits 1.7.6: CC1c2ccccc2CCN1
  OpenEye OEToolkits 1.7.6: C[C@@H]1c2ccccc2CCN1
• Formula: C10 H13 N
• Name: (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline
• ZINC: ZINC000019624605
• PDB chain: 5fwn Chain B Residue 1291

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fwn Stereoselectivity and Structural Characterization of an Imine Reductase (Ired) from Amycolatopsis Orientalis
• Resolution: 2.14 Å
• Binding residue (original residue number in PDB): I218 A235 M240 N241
• Binding residue (residue number reindexed from 1): I214 A227 M232 N233
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.5.1.48: 2-methyl-1-pyrroline reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0046872 metal ion binding
• GO:0050661 NADP binding

External links

• PDB: RCSB:5fwn, PDBe:5fwn, PDBj:5fwn
• PDBsum: 5fwn
• UniProt: R4SNK4