Structure of PDB 4z6s Chain D Binding Site BS02

Receptor Information

>4z6s Chain D (length=358) Species: 47914 (Brevibacterium fuscum)

IPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLR
SFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERR
KDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLD
HFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVQDTAL
TGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAF
YLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSW
YTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQ
ASKGFKLG

Ligand information

• Ligand ID: 4SX
• InChI: InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)
• InChIKey: LTPDITOEDOAWRU-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(cc1O)[S](O)(=O)=O
  ACDLabs 12.01: O=S(c1cc(c(cc1)O)O)(O)=O
  OpenEye OEToolkits 1.9.2: c1cc(c(cc1S(=O)(=O)O)O)O
• Formula: C6 H6 O5 S
• Name: 3,4-dihydroxybenzenesulfonic acid
• ZINC: ZINC000001530527
• PDB chain: 4z6s Chain D Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4z6s Structural Basis for Substrate and Oxygen Activation in Homoprotocatechuate 2,3-Dioxygenase: Roles of Conserved Active Site Histidine 200.
• Resolution: 1.42 Å
• Binding residue (original residue number in PDB): H155 W192 Q200 H214 R243 H248 V250 S251 Y257 E267 R293
• Binding residue (residue number reindexed from 1): H151 W188 Q196 H210 R239 H244 V246 S247 Y253 E263 R289
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H155 Q200 H214 H248 Y257 E267
• Catalytic site (residue number reindexed from 1): H151 Q196 H210 H244 Y253 E263

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

External links

• PDB: RCSB:4z6s, PDBe:4z6s, PDBj:4z6s
• PDBsum: 4z6s
• PubMed: 26267790
• UniProt: Q45135