Structure of PDB 1wp4 Chain A Binding Site BS01

Receptor Information

>1wp4 Chain A (length=288) Species: 300852 (Thermus thermophilus HB8)

EKVAFIGLGAMGYPMAGHLARRFPTLVWNRTFEKALRHQEEFGSEAVPLE
RVAEARVIFTCLPTTREVYEVAEALYPYLREGTYWVDATSGEPEASRRLA
ERLREKGVTYLDAPVSGGTSGAEAGTLTVMLGGPEEAVERVRPFLAYAKK
VVHVGPVGAGHAVKAINNALLAVNLWAAGEGLLALVKQGVSAEKALEVIN
ASSGRSNATENLIPQRVLTRAFPKTFALGLLVKDLGIAMGVLDGEKAPSP
LLRLAREVYEMAKRELGPDADHVEALRLLERWGGVEIR

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 1wp4 Chain A Residue 1305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1wp4 Crystal Structure of Novel NADP-dependent 3-Hydroxyisobutyrate Dehydrogenase from Thermus thermophilus HB8
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S117 G118 G119 K165
• Binding residue (residue number reindexed from 1): S116 G117 G118 K164
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S117 K165 N168 N169
• Catalytic site (residue number reindexed from 1): S116 K164 N167 N168
• Enzyme Commision number: 1.1.1.31: 3-hydroxyisobutyrate dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0050661 NADP binding
• GO:0051287 NAD binding

Biological Process

• GO:0016054 organic acid catabolic process

External links

• PDB: RCSB:1wp4, PDBe:1wp4, PDBj:1wp4
• PDBsum: 1wp4
• PubMed: 16126223
• UniProt: Q5SLQ6