Structure of PDB 4xwz Chain B Binding Site BS02

Receptor Information

>4xwz Chain B (length=436) Species: 746128 (Aspergillus fumigatus)

STESSIIVIGAGTWGCSTALHLARRGYKDVTVLDPHPVPSPIAAGNDINK
IMEHSELKDGSSDPRSAAFSTFTRAALKAWKTDPVFQPYFHETGFIISGH
TPALIDHIRKDEVEPSETNFVKLETAEDFRRTMPPGVLTGDFPGWKGWLH
KSGAGWIHAKKAMISAFNEAKRLGVRFVTGSPEGNVVSLVYEDGDVVGAR
TADGRVHKAHRTILSAGAGSDSLLDFKKQLRPTAWTLCHIQMGPEEVKQY
RNLPVLFNIAKGFFMEPDEDKHELKICDEHPGYCNFLPDPNRPGQEKSVP
FAKHQIPLEAEARARDFLHDTMPHLADRPLSFARICWDADTPDRAFLIDR
HPEHPSLLVAVGGSGNGAMQMPTIGGFIADALESKLQKEVKDIVRWRPET
AVDRDWRATQNRFGGPDRIMDFQQVGEDQWTKIGES

Ligand information

• Ligand ID: LYS
• InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
• InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-O
• SMILES:
  CACTVS 3.341: N[CH](CCCC[NH3+])C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CCCC[NH3+]
  OpenEye OEToolkits 1.5.0: C(CC[NH3+])C[C@@H](C(=O)O)N
  CACTVS 3.341: N[C@@H](CCCC[NH3+])C(O)=O
  OpenEye OEToolkits 1.5.0: C(CC[NH3+])CC(C(=O)O)N
• Formula: C6 H15 N2 O2
• Name: LYSINE
• PDB chain: 4xwz Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xwz Crystal structure of the deglycating enzyme Amadoriase I in its free form and substrate-bound complex.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): G371 N372
• Binding residue (residue number reindexed from 1): G365 N366
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N52 N55 K56
• Catalytic site (residue number reindexed from 1): N46 N49 K50

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008115 sarcosine oxidase activity
• GO:0016491 oxidoreductase activity
• GO:0050660 flavin adenine dinucleotide binding
• GO:0051698 saccharopine oxidase activity

External links

• PDB: RCSB:4xwz, PDBe:4xwz, PDBj:4xwz
• PDBsum: 4xwz
• PubMed: 26873906
• UniProt: O42629