Structure of PDB 5o1o Chain B Binding Site BS01

Receptor Information

>5o1o Chain B (length=435) Species: 9606 (Homo sapiens)

RKVLVLGSGYISEPVLEYLSRDGNIEITVGSDMKNQIEQLGKKYNINPVS
MDICKQEEKLGFLVAKQDLVISLLPYVLHPLVAKACITNKVNMVTASYIT
PALKELEKSVEDAGITIIGELGLDPGLDHMLAMESIDKAKEVGATIESYI
SYCGGLPAPEHSNNPLRYKFSWSPVGVLMNVMQSATYLLDGKVVNVAGGI
SFLDAVTSMDFFPGLNLEGYPNRDSTKYAEIYGISSAHTLLRGTLRYKGY
MKALNGFVKLGLINREALPPLTWKQLLCDLVSSEHDVLKEAVLKKLGGDN
TQLEAAEWLGLLGDEQVPQAESILDALSKHLVMKLSYGPEEKDMIVMRDS
FGIRHPSGHLEHKTIDLVAYGDINGFSAMAKTVGLPTAMAAKMLLDGEIG
AKGLMGPFSKEIYGPILERIKAEGIIYTTQSTIKP

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: 5o1o Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5o1o Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with proline bound.
• Resolution: 2.48 Å
• Binding residue (original residue number in PDB): D604 G635 T724 R726
• Binding residue (residue number reindexed from 1): D124 G155 T244 R246
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D604
• Catalytic site (residue number reindexed from 1): D124
• Enzyme Commision number: 1.5.1.8: saccharopine dehydrogenase (NADP(+), L-lysine-forming).
  1.5.1.9: saccharopine dehydrogenase (NAD(+), L-glutamate-forming).

External links

• PDB: RCSB:5o1o, PDBe:5o1o, PDBj:5o1o
• PDBsum: 5o1o
• UniProt: Q9UDR5|AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (Gene Name=AASS)