Structure of PDB 2o2y Chain B Binding Site BS01

Receptor Information
>2o2y Chain B (length=290) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKF
DNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIED
VANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLIS
LCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAY
HLGRNYNIRINTISAGPLKSRAATAINYTFIDYAIEYSEKYAPLRQKLLS
TDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYR
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 chain2o2y Chain B Residue 1450 [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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PDB2o2y Studies of Toxoplasma gondii and Plasmodium falciparum enoyl acyl carrier protein reductase and implications for the development of antiparasitic agents
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G23 G27 Y28 W48 F84 D85 A86 S132 L133 A134 N135 L182 T183 Y184 K202 A229 P231 L232 S234 A236
Binding residue
(residue number reindexed from 1)		G9 G13 Y14 W34 F70 D71 A72 S118 L119 A120 N121 L168 T169 Y170 K188 A215 P217 L218 S220 A222
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y194 K202
Catalytic site (residue number reindexed from 1) Y180 K188
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:2o2y, PDBe:2o2y, PDBj:2o2y
PDBsum2o2y
PubMed17327670
UniProtQ9BH77

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