Structure of PDB 1xiv Chain A Binding Site BS01

Receptor Information
>1xiv Chain A (length=307) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHT
NVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTRDDLLPLNNKIMIEIGGH
IKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYY
ISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDA
ELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICST
LLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRM
KALAHAH
Ligand information
Ligand IDRB2
InChIInChI=1S/C10H20ClNO5/c1-17-10(16)6-4-5(11)2-3-7(6)12-8(13)9(14)15/h5-10,12-16H,2-4H2,1H3/t5-,6?,7-,8?,10+/m0/s1
InChIKeyZCXQIUYGWAQWDL-MOQQMVQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@@H](O)[C@H]1C[C@@H](Cl)CC[C@@H]1N[C@@H](O)C(O)O
OpenEye OEToolkits 1.5.0COC(C1CC(CCC1NC(C(O)O)O)Cl)O
CACTVS 3.341CO[CH](O)[CH]1C[CH](Cl)CC[CH]1N[CH](O)C(O)O
ACDLabs 10.04ClC1CC(C(NC(O)C(O)O)CC1)C(O)OC
FormulaC10 H20 Cl N O5
Name2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO)ETHANE-1,1,2-TRIOL
ChEMBL
DrugBank
ZINC
PDB chain1xiv Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xiv Mapping the binding site for gossypol-like inhibitors of Plasmodium falciparum lactate dehydrogenase
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V26 G27 F52 I54 Y85 A98 F100 I119 E122
Binding residue
(residue number reindexed from 1)		V9 G10 F33 I35 Y66 A79 F81 I93 E96
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R109 D168 R171 H195
Catalytic site (residue number reindexed from 1) R83 D143 R146 H170
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:1xiv, PDBe:1xiv, PDBj:1xiv
PDBsum1xiv
PubMed15978953
UniProtQ27743|LDH_PLAFD L-lactate dehydrogenase

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