Structure of PDB 2o2s Chain B Binding Site BS01

Receptor Information
>2o2s Chain B (length=302) Species: 383379 (Toxoplasma gondii RH) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPIDLRGQTAFVAGVADSHGYGWAIAKHLASAGARVALGTWPPVLGLFQK
SLQSGRLDEDRKLPDGSLIEFAGVYPLDAAFDKPEDVPQDIKDNKRYAGV
DGYTIKEVAVKVKQDLGNIDILVHSLANGPEVTKPLLETSRKGYLAASSN
SAYSFVSLLQHFGPIMNEGGSAVTLSYLAAERVVPGYGGGMSSAKAALES
DTRTLAWEAGQKYGVRVNAISAGPLKSRAASAIGKEKSFIDYAIDYSYNN
APLRRDLHSDDVGGAALFLLSPLARAVSGVTLYVDNGLHAMGQAVDSRSM
PP
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 chain2o2s Chain B Residue 501 [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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PDB2o2s Studies of Toxoplasma gondii and Plasmodium falciparum enoyl acyl carrier protein reductase and implications for the development of antiparasitic agents
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G16 G22 Y23 W43 D80 A81 S127 L128 A129 L177 S178 K197 G225 P226 L227 S229 A231
Binding residue
(residue number reindexed from 1)		G14 G20 Y21 W41 D78 A79 S125 L126 A127 L175 S176 K195 G223 P224 L225 S227 A229
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y189 K197
Catalytic site (residue number reindexed from 1) Y187 K195
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2o2s, PDBe:2o2s, PDBj:2o2s
PDBsum2o2s
PubMed17327670
UniProtQ6UCJ9

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