Structure of PDB 1t25 Chain A Binding Site BS02

Receptor Information
>1t25 Chain A (length=315) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHT
NVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPL
NNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLG
GVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQ
EFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYL
KDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAK
FDEAIAETKRMKALA
Ligand information
Ligand IDGAG
InChIInChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
InChIKeyJLPHBZYAQYOJND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(no1)O)C(=O)O
CACTVS 3.341OC(=O)c1conc1O
ACDLabs 10.04O=C(O)c1conc1O
FormulaC4 H3 N O4
Name3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID
ChEMBLCHEMBL1232960
DrugBankDB02111
ZINC
PDB chain1t25 Chain A Residue 337 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1t25 Identification and Activity of a Series of Azole-based Compounds with Lactate Dehydrogenase-directed Anti-malarial Activity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R109 N140 L167 R171 H195 A236 S245 P246
Binding residue
(residue number reindexed from 1)		R94 N126 L153 R157 H181 A224 S233 P234
Annotation score1
Binding affinityMOAD: ic50=1.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) R109 D168 R171 H195
Catalytic site (residue number reindexed from 1) R94 D154 R157 H181
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1t25, PDBe:1t25, PDBj:1t25
PDBsum1t25
PubMed15117937
UniProtQ27743|LDH_PLAFD L-lactate dehydrogenase

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