Structure of PDB 3om9 Chain D Binding Site BS02

Receptor Information

>3om9 Chain D (length=326) Species: 5811 (Toxoplasma gondii)

PALVQRRKKVAMIGSGMIGGTMGYLCALRELADVVLYDVVKGMPEGKALD
LSHVTSVVDTNVSVRAEYSYEAALTGADCVIVTAGLTKVPGKPDSEWSRN
DLLPFNSKIIREIGQNIKKYCPKTFIIVVTNPLDCMVKVMCEASGVPTNM
ICGMACMLDSGRFRRYVADALSVSPRDVQATVIGTHGDCMVPLVRYITVN
GYPIQKFIKDGVVTEKQLEEIAEHTKVSGGEIVRFLGQGSAYYAPAASAV
AMATSFLNDEKRVIPCSVYCNGEYGLKDMFIGLPAVIGGAGIERVIELEL
NEEEKKQFQKSVDDVMALNKAVAALQ

Ligand information

• Ligand ID: OXQ
• InChI: InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
• InChIKey: IBRWUZLLHSXPKL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1(c(non1)O)C(=O)O
  CACTVS 3.341: OC(=O)c1nonc1O
  ACDLabs 10.04: O=C(O)c1nonc1O
• Formula: C3 H2 N2 O4
• Name: 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID
• ChEMBL: CHEMBL1235045
• DrugBank: DB02401
• ZINC: ZINC000006523895
• PDB chain: 3om9 Chain D Residue 708

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3om9 T.Gondii bradyzoite-specific LDH (LDH1) in complex with NAD and OXQ
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): W107 R109 N140 R171 H195 G236 S245
• Binding residue (residue number reindexed from 1): W97 R99 N131 R162 H186 G229 S240
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R109 D168 R171 H195
• Catalytic site (residue number reindexed from 1): R99 D159 R162 H186
• 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:3om9, PDBe:3om9, PDBj:3om9
• PDBsum: 3om9
• UniProt: P90613