Structure of PDB 1oc4 Chain B Binding Site BS01

Receptor Information
>1oc4 Chain B (length=315) Species: 5821 (Plasmodium berghei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKAKIVLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPHGKALDTSHT
NVMAYSNCKVSGSNTYDDLKDADVVIVTAGFTKAPGKSDKEWNRDDLLPL
NNKIMIEIGGHIKNNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIVGLG
GVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQ
EFINNKKITDQELDAIFDRTINTALEIVNLHASPYVAPAAAIIEMAESYI
RDLRKVLICSTLLEGQYGHKDIFAGTPLVIGGNGVEQVIELQLNADEKKK
FDEAVAETSRMKALI
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1oc4 Chain B Residue 1330 [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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PDB1oc4 Crystal Structure of Plasmodium Berghei Lactate Dehydrogenase Indicates the Unique Structural Differences of These Enzymes are Shared Across the Plasmodium Genus
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G29 M30 I31 F52 D53 I54 T97 A98 G99 F100 T101 V138 N140 L163 H195
Binding residue
(residue number reindexed from 1)		G12 M13 I14 F33 D34 I35 T78 A79 G80 F81 T82 V124 N126 L149 H181
Annotation score4
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
GO:0051287 NAD binding
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006096 glycolytic process
GO:0019752 carboxylic acid metabolic process
GO:0042866 pyruvate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1oc4, PDBe:1oc4, PDBj:1oc4
PDBsum1oc4
PubMed12967707
UniProtQ7SI97|LDH_PLABA L-lactate dehydrogenase (Gene Name=LDH)

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