Structure of PDB 5mlr Chain A Binding Site BS01

Receptor Information

>5mlr Chain A (length=364) Species: 29818 (Plantago major)

SSVALIVGVTGIVGNSLAEILPLADTPSGPWKVYGVARRPRPAWNEDNPI
NYIRCDISDPKDTQEKLSPLTDITHVFYVTWANRSTEVERCEANGKMLKN
VLDVVIPNCPDLKHISLQTGRKHYMGPFELIGKIETHDPPFTEDLPRLKF
DNFYYTQEDLLFEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYA
AICKHEGKVLRFPGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFN
VSNGDVFKWKHFWKVLAEQFGVECGEYEEGENLKLQDLMKGKEPVWEEIV
RENGLASTNLEDVAVWWFSDAVLDIPCPLDSMNKSKEHGFLGFRNSKNSF
ISWIDKAKAYKIVP

Ligand information

• Ligand ID: GRQ
• InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
• InChIKey: WTEVQBCEXWBHNA-JXMROGBWSA-N
• SMILES:
  CACTVS 3.385: CC(C)=CCC/C(C)=C/C=O
  OpenEye OEToolkits 2.0.6: CC(=CCC/C(=C/C=O)/C)C
  CACTVS 3.385: CC(C)=CCCC(C)=CC=O
  OpenEye OEToolkits 2.0.6: CC(=CCCC(=CC=O)C)C
• Formula: C10 H16 O
• Name: Geranaldehyde
• ChEMBL: CHEMBL1080997
• ZINC: ZINC000001529208
• PDB chain: 5mlr Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mlr A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily.
• Resolution: 1.46 Å
• Binding residue (original residue number in PDB): K147 F153 I156 F343 A346 V347 I350
• Binding residue (residue number reindexed from 1): K122 F128 I131 F318 A321 V322 I325
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.145: 3beta-hydroxy-Delta(5)-steroid dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003854 3-beta-hydroxy-delta5-steroid dehydrogenase (NAD+) activity
• GO:0016491 oxidoreductase activity
• GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors

External links

• PDB: RCSB:5mlr, PDBe:5mlr, PDBj:5mlr
• PDBsum: 5mlr
• PubMed: 30287897
• UniProt: D6N9X1