Structure of PDB 6t3e Chain A Binding Site BS01

Receptor Information

>6t3e Chain A (length=323) Species: 523849 (Thermococcus litoralis DSM 5473)

MLLLSRSDLEKLISMKEVIESVERAFLELYNGKAKVPLRTIIEVEKHNGF
ILYMPSYLEDSEALAVKVVSLYPENTKKGLPSVLASILLNDPKTGAPLAL
MEGTFITAMRTGAASGVATKYLARKDSKIAGIIGAGVQARTQLWAVCEVR
NIEKALVYDINPKNAKKFAEEMSKKLGIEIKTVESAREATEKSDILIVAT
TAREPVVKGGWIREGTHINSVGWVGRDARELDSETVRKSKLVVDSKEGVL
NESGDIIIPMKEGVIDEGHIHAELAEIVAGVKKGRENNREITLFKSVGLA
IEDAITAKLAYEKALEHGVGTNV

Ligand information

• Ligand ID: PRO
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
• InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C[C@H](NC1)C(=O)O
  CACTVS 3.341: OC(=O)[C@@H]1CCCN1
  CACTVS 3.341: OC(=O)[CH]1CCCN1
  OpenEye OEToolkits 1.5.0: C1CC(NC1)C(=O)O
  ACDLabs 10.04: O=C(O)C1NCCC1
• Formula: C5 H9 N O2
• Name: PROLINE
• ChEMBL: CHEMBL54922
• DrugBank: DB00172
• ZINC: ZINC000000895360
• PDB chain: 6t3e Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t3e Structure of Thermococcus litoralis Delta1-pyrroline-2-carboxylate reductase in complex with NADH and L-proline.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): K71 V73 R114 W227 V301
• Binding residue (residue number reindexed from 1): K67 V69 R110 W223 V297
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 1.5.1.21: 1-piperideine-2-carboxylate/1-pyrroline-2-carboxylate reductase (NADPH).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0000286 alanine dehydrogenase activity
• GO:0051287 NAD binding

Biological Process

• GO:0006522 alanine metabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6t3e, PDBe:6t3e, PDBj:6t3e
• PDBsum: 6t3e
• PubMed: 32355045
• UniProt: H3ZMH3