Structure of PDB 5k63 Chain A Binding Site BS01

Receptor Information

>5k63 Chain A (length=431) Species: 889517 (Saccharomyces cerevisiae CEN.PK113-7D)

TKLLVSLKVLVIQLNPQIGQVDQTIKRTWSILDKVTKSATYVKPDIILFP
EFALTGYSFHARKDILPYVTKKDEGPSFELAKSISEKFQCYTIIGYPEED
DEQKLYNSALVVNPQGGQIFNYRKTFLYDTEMNWDCEENPEGFQTFPMDF
SKCAKLSNEDSYNRDVTLKASIGISMDLSPYKFMAPFNHFEFSSFCVDNN
VELILCPMAWLNSTSITDKQTLHNNSLLEAAKNKIAFALKEQGLPLAGSQ
GIYQLKIGDSQRTPRVPSDDSTSEYKDMDEPDMSNVNYWILRFFPFLYFK
LRINWFKNSSLIESILGKTRMPLDHEYYKKHKIDLLDSEEVIKDTVLEKT
FLGTSLGQPWKFQGKNAILVLANRCGTEDGTTIFAGSSGIYKFNGKKSSL
DSLNESVELLGNLGKGLEGAILREVQFEVFR

Ligand information

• Ligand ID: ASN
• InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
• SMILES:
  CACTVS 3.370: N[C@@H](CC(N)=O)C(O)=O
  ACDLabs 12.01: O=C(N)CC(N)C(=O)O
  CACTVS 3.370: N[CH](CC(N)=O)C(O)=O
  OpenEye OEToolkits 1.7.2: C(C(C(=O)O)N)C(=O)N
  OpenEye OEToolkits 1.7.2: C([C@@H](C(=O)O)N)C(=O)N
• Formula: C4 H8 N2 O3
• Name: ASPARAGINE
• ChEMBL: CHEMBL58832
• DrugBank: DB00174
• ZINC: ZINC000001532556
• PDB chain: 5k63 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k63 Structural basis for dual specificity of yeast N-terminal amidase in the N-end rule pathway.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Y69 Y140 S187 M188 A221 W222 L223
• Binding residue (residue number reindexed from 1): Y57 Y128 S175 M176 A209 W210 L211
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008418 protein-N-terminal asparagine amidohydrolase activity
• GO:0070773 protein-N-terminal glutamine amidohydrolase activity

Biological Process

• GO:0030163 protein catabolic process

External links

• PDB: RCSB:5k63, PDBe:5k63, PDBj:5k63
• PDBsum: 5k63
• PubMed: 27791147
• UniProt: N1P8Q8