Structure of PDB 6y91 Chain B Binding Site BS01

Receptor Information
>6y91 Chain B (length=302) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTI
LGVNRNILGTNQIEDIKDADIIVITAGVLIGVNGKIMKSVAESVKLHCSK
AFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKV
SAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQ
KTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHY
NCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDL
IK
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 chain6y91 Chain B Residue 401 [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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PDB6y91 A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G10 I12 D32 V33 T76 A77 G78 I97 V117 N119 M142 L146 H174
Binding residue
(residue number reindexed from 1)		G9 I11 D31 V32 T75 A76 G77 I86 V106 N108 M131 L135 H163
Annotation score4
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6y91, PDBe:6y91, PDBj:6y91
PDBsum6y91
PubMed34376783
UniProtQ6VVP7

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