Structure of PDB 4ghd Chain C Binding Site BS02

Receptor Information

>4ghd Chain C (length=356) Species: 47914 (Brevibacterium fuscum)

SNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQI
YLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRT
ERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELV
RLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHD
TALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVS
NAFYLFILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVV
PSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSY
HGQASK

Ligand information

• Ligand ID: DHY
• InChI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
• InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1CC(=O)O)O)O
  CACTVS 3.341: OC(=O)Cc1ccc(O)c(O)c1
  ACDLabs 10.04: O=C(O)Cc1cc(O)c(O)cc1
• Formula: C8 H8 O4
• Name: 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
• ChEMBL: CHEMBL1284
• DrugBank: DB01702
• ZINC: ZINC000000388555
• PDB chain: 4ghd Chain C Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ghd Structural basis for the role of tyrosine 257 of homoprotocatechuate 2,3-dioxygenase in substrate and oxygen activation.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): H155 W192 H200 H214 R243 H248 V250 F257 E267 Y269 R293
• Binding residue (residue number reindexed from 1): H154 W191 H199 H213 R242 H247 V249 F256 E266 Y268 R292
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): H155 H200 H214 H248 F257 E267
• Catalytic site (residue number reindexed from 1): H154 H199 H213 H247 F256 E266
• Enzyme Commision number: 1.13.11.15: 3,4-dihydroxyphenylacetate 2,3-dioxygenase.

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:4ghd, PDBe:4ghd, PDBj:4ghd
• PDBsum: 4ghd
• PubMed: 23066739
• UniProt: Q45135