Structure of PDB 6j7c Chain A Binding Site BS01

Receptor Information

>6j7c Chain A (length=331) Species: 523849 (Thermococcus litoralis DSM 5473)

LFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTA
LLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLV
ELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEF
VIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIK
VANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIWGEGSVDRSP
CGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAI
IPEITGSAYITKISQDIISKNDPLWKGFLLR

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: 6j7c Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6j7c Crystal structure of substrate-bound bifunctional proline racemase/hydroxyproline epimerase from a hyperthermophilic archaeon.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): C88 G89 H90 W241 D247 C251 G252 T253
• Binding residue (residue number reindexed from 1): C88 G89 H90 W241 D247 C251 G252 T253
• Annotation score: 2

Gene Ontology

Molecular Function

• GO:0047580 4-hydroxyproline epimerase activity

External links

• PDB: RCSB:6j7c, PDBe:6j7c, PDBj:6j7c
• PDBsum: 6j7c
• PubMed: 30773259
• UniProt: H3ZMH5