Structure of PDB 4quq Chain A Binding Site BS01

Receptor Information

>4quq Chain A (length=401) Species: 266834 (Sinorhizobium meliloti 1021)

NLYFQSMMTANPTSIHQRLDRRLSGFSLEQPFYTSPEVYALDLQHIFYKQ
WLYAVPVCQLAKAGSYTTLRVGAYEVVIVRSRDGEVRAFHNSCRHRGSLI
CKARQGQVAKLVCPYHQWTYELDGKLIWANDMGPDFDASKYGLKPVNLRN
LDGLIYICLSDTPPDFQTFAQLARPYLEVHDLKDAKVAFTSTIIEKGNWK
LVWENNRECYHCSSNHPALCRSFPGVSKKLQAHFDRCEAAGTPAQFVLAG
DGQYRLARMPLQEKALSYTMDGKAAVSRHLGRVAPPDAGTLLMFHYPSTW
NHFLPDHSLTFRVMPISPTETEVTTTWLVHKDAVEGVDYDLKRLTEVWIA
TNDEDREIVETNQQGILSPAYVPGPYSPGQESGVMQFVDWYAASLERALA
P

Ligand information

• Ligand ID: FES
• InChI: InChI=1S/2Fe.2S
• InChIKey: NIXDOXVAJZFRNF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: [Fe]1S[Fe]S1
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: S1[Fe]S[Fe]1
• Formula: Fe2 S2
• Name: FE2/S2 (INORGANIC) CLUSTER
• PDB chain: 4quq Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4quq Tracking photoelectron induced in-crystallo enzyme catalysis
• Resolution: 2.266 Å
• Binding residue (original residue number in PDB): C86 H88 R89 C106 Y108 H109 W111
• Binding residue (residue number reindexed from 1): C93 H95 R96 C113 Y115 H116 W118
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H109 E201 H204 H209 N357
• Catalytic site (residue number reindexed from 1): H116 E208 H211 H216 N352
• Enzyme Commision number: 1.-.-.-

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:4quq, PDBe:4quq, PDBj:4quq
• PDBsum: 4quq
• UniProt: Q92ZP9