Structure of PDB 2ckf Chain E Binding Site BS01

Receptor Information

>2ckf Chain E (length=433) Species: 279135 (Sphingomonas sp. CHY-1)

MSGDTTLVDTVNASQSRQVFWDRDVYDLEIERIFSRAWLMLGHKSLLPKP
GDFITTYMAEDKIILSHQSDGTFRAFINSCTHRGNQICHADSGNAKAFVC
NYHGWVYGQDGSLVDVPLESRCYHNKLDKQELAAKSVRVETYKGFIFGCH
DPEAPSLEDYLGEFRFYLDTIWEGGGAGLELLGPPMKSLLHCNWKVPVEN
FVGDGYHVGWTHAAALGQGLQFTTRHGHGFGVIDNAAAAIHRKGDGWNKY
LEDTRGEVRRKFGADRERLYVGHWNGAIFPNCSFLYGTNTFKIWHPRGPH
EIEVWTYTMVPSDADPATKSAIQREATRTFGTAGTLESDDGENMSSATYV
NRGVITRDGMMNSTMGVGYEGPHPVYPGIVGISFIGETSYRGFYRFWKEM
IDAPDWASVKANDDNWDSVFTNRNFWNEKLNAA

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: 2ckf Chain E Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ckf The Catalytic Pocket of the Ring-Hydroxylating Dioxygenase from Sphingomonas Chy-1.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): C80 H82 R83 C100 Y102 H103 W105
• Binding residue (residue number reindexed from 1): C80 H82 R83 C100 Y102 H103 W105
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H103 D204 H207 H212 D360
• Catalytic site (residue number reindexed from 1): H103 D204 H207 H212 D340

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:0009056 catabolic process
• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:2ckf, PDBe:2ckf, PDBj:2ckf
• PDBsum: 2ckf
• PubMed: 17157819
• UniProt: Q65AT1