Structure of PDB 6r8g Chain D Binding Site BS01

Receptor Information

>6r8g Chain D (length=311) Species: 5833 (Plasmodium falciparum)

TKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTI
LGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSV
AESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRY
CSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMI
SQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLF
TCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASV
QSNTQKAFDLI

Ligand information

• Ligand ID: JUT
• InChI: InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
• InChIKey: NDCSJUJQMRFHEX-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1scc(n1)c2ccc(F)c(F)c2
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1c2csc(n2)N)F)F
• Formula: C9 H6 F2 N2 S
• Name: 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine
• ZINC: ZINC000000092387
• PDB chain: 6r8g Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6r8g Oligomeric interfaces as a tool in drug discovery: Specific interference with activity of malate dehydrogenase of Plasmodium falciparum in vitro.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): N188 F195
• Binding residue (residue number reindexed from 1): N187 F194
• 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:6r8g, PDBe:6r8g, PDBj:6r8g
• PDBsum: 6r8g
• UniProt: Q6VVP7