Structure of PDB 6txr Chain B Binding Site BS01

Receptor Information

>6txr Chain B (length=305) Species: 5855 (Plasmodium vivax)

PKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSN
VMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKARDDLLPLNNKIMIEIGG
HIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKY
YISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITD
EEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCS
TLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKR
MKALI

Ligand information

• Ligand ID: O0Q
• InChI: InChI=1S/C13H14N4O/c18-12(14-1-3-17-4-2-15-16-17)13-9-6-5-7(9)11(13)8(5)10(6)13/h2,4-11H,1,3H2,(H,14,18)/t5-,6+,7-,8+,9+,10-,11+,13+
• InChIKey: OEUPRBXQNJLJSP-NFVYEKIASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cn(nn1)CCNC(=O)C23C4C5C2C6C5C4C36
  CACTVS 3.385: O=C(NCCn1ccnn1)C23C4C5C6C4C2C6C35
• Formula: C13 H14 N4 O
• Name: ~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
• PDB chain: 6txr Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6txr Evolution of abiotic cubane chemistries in a nucleic acid aptamer allows selective recognition of a malaria biomarker.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): L231 L232
• Binding residue (residue number reindexed from 1): L220 L221
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.27: L-lactate dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003824 catalytic activity
• GO:0004459 L-lactate dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

Biological Process

• GO:0006089 lactate metabolic process
• GO:0006090 pyruvate metabolic process
• GO:0019752 carboxylic acid metabolic process

External links

• PDB: RCSB:6txr, PDBe:6txr, PDBj:6txr
• PDBsum: 6txr
• PubMed: 32631977
• UniProt: Q4PRK9