Structure of PDB 3q1e Chain B Binding Site BS01

Receptor Information

>3q1e Chain B (length=114) Species: 7955 (Danio rerio)

LSPLSTHVLNAAQGVPGANMTIVLHRLDPVSSAWNILTTGITNDDGRCPG
LITKENFIAGVYKMRFETGKYWDALGETCFYPYVEIVFTITNTSQHYHVP
LLLSRFSYSTTRGS

Ligand information

• Ligand ID: T44
• InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
• InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N
  CACTVS 3.341: N[CH](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
  CACTVS 3.341: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N
• Formula: C15 H11 I4 N O4
• Name: 3,5,3',5'-TETRAIODO-L-THYRONINE
• ChEMBL: CHEMBL1624
• DrugBank: DB00451
• ZINC: ZINC000003830993
• PDB chain: 3q1e Chain D Residue 328

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q1e Probing the evolution of hydroxyisourate hydrolase into transthyretin through active-site redesign.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H12 P105 L107
• Binding residue (residue number reindexed from 1): H7 P100 L102
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.17: hydroxyisourate hydrolase.

Gene Ontology

Molecular Function

• GO:0033971 hydroxyisourate hydrolase activity

Biological Process

• GO:0006144 purine nucleobase metabolic process

External links

• PDB: RCSB:3q1e, PDBe:3q1e, PDBj:3q1e
• PDBsum: 3q1e
• PubMed: 21515285
• UniProt: Q06S87|HIUH_DANRE 5-hydroxyisourate hydrolase (Gene Name=urah)