Structure of PDB 6i3j Chain A Binding Site BS06

Receptor Information

>6i3j Chain A (length=534) Species: 1859699 (Albifimbria verrucaria)

VAQISPQYPMFTVPLPIPPVKQPRLTVTNPVNGQEIWYYEVEIKPFTHQV
YPDLGSADLVGYDGMSPGPTFQVPRGVETVVRFINNAEAPNSVHLHGSFS
RAAFDGWAEDITEPGSFKDYYYPNRQSARTLWYHDHAMHITAENAYRGQA
GLYMLTDPAEDALNLPSGYGEFDIPMILTSKQYTANGNLVTTNGELNSFW
GDVIHVNGQPWPFKNVEPRKYRFRFLDAAVSRSFGLYFADTDAIDTRLPF
KVIASDSGLLEHPADTSLLYISMAERYEVVFDFSDYAGKTIELRNLGGSI
GGIGTDTDYDNTDKVMRFVVADDTTQPDTSVVPANLRDVPFPSPTTNTPR
QFRFGRTGPTWTINGVAFADVQNRLLANVPVGTVERWELINAGNGWTHPI
HIHLVDFKVISRTSGNNARTVMPYESGLKDVVWLGRRETVVVEAHYAPFP
GVYMFHCHNLIHEDHDMMAAFNATVLPDYGYNATVFVDPMEELWQARPYE
LGEFQAQSGQFSVQAVTERIQTMAEYRPYAAADE

Ligand information

• Ligand ID: FC6
• InChI: InChI=1S/6CN.Fe/c6*1-2;
• InChIKey: HCMVSLMENOCDCK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N
  ACDLabs 10.04
  CACTVS 3.341: N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
• Formula: C6 Fe N6
• Name: HEXACYANOFERRATE(3-);
  FERRI(III)HEXACYANIDE
• PDB chain: 6i3j Chain A Residue 615

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6i3j Trp-His covalent adduct in bilirubin oxidase is crucial for effective bilirubin binding but has a minor role in electron transfer.
• Resolution: 2.59 Å
• Binding residue (original residue number in PDB): P14 K214 N215
• Binding residue (residue number reindexed from 1): P14 K214 N215
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.3.3.5: bilirubin oxidase.

Gene Ontology

Molecular Function

• GO:0005507 copper ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0047705 bilirubin oxidase activity

External links

• PDB: RCSB:6i3j, PDBe:6i3j, PDBj:6i3j
• PDBsum: 6i3j
• PubMed: 31548583
• UniProt: Q12737|BLRO_ALBVE Bilirubin oxidase