Structure of PDB 6qss Chain A Binding Site BS01

Receptor Information

>6qss Chain A (length=303) Species: 940295 (Ignicoccus islandicus DSM 13165)

ARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIK
HAAAVFRRSITVEAFEDVSKVENADAIVITAGKPMSRRDLANVNAQIIRD
IGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRF
RAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNI
NISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPI
SLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVY
ESI

Ligand information

• Ligand ID: 7MT
• InChI: InChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2
• InChIKey: JWLMJALAUZUFRC-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
  CACTVS 3.385: O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
• Formula: C20 H23 N5 O4 Tb
• Name: Tb-Xo4
• PDB chain: 6qss Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qss The archaeal LDH-like malate dehydrogenase from Ignicoccus islandicus displays dual substrate recognition, hidden allostery and a non-canonical tetrameric oligomeric organization.
• Resolution: 1.892 Å
• Binding residue (original residue number in PDB): S91 R93 D94
• Binding residue (residue number reindexed from 1): S86 R88 D89
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004459 L-lactate dehydrogenase activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0006089 lactate metabolic process
• GO:0006090 pyruvate metabolic process

External links

• PDB: RCSB:6qss, PDBe:6qss, PDBj:6qss
• PDBsum: 6qss
• PubMed: 31301348
• UniProt: A0A0U3FQH7