Structure of PDB 2nq8 Chain B Binding Site BS01

Receptor Information

>2nq8 Chain B (length=229) Species: 5833 (Plasmodium falciparum)

EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAINK

Ligand information

• Ligand ID: ZID
• InChI: InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
• InChIKey: SURAWYIAXPVHGO-XDBKRARRSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
  OpenEye OEToolkits 1.7.5: c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
  CACTVS 3.385: NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
  CACTVS 3.385: NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
• Formula: C27 H30 N8 O15 P2
• Name: ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
• PDB chain: 2nq8 Chain B Residue 450

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2nq8 X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): G104 I105 G106 G110 Y111 W131 F167 D168 A169 S215 L216 N218 L265 T266 Y267 K285 G313 P314 L315 S317 A319
• Binding residue (residue number reindexed from 1): G8 I9 G10 G14 Y15 W35 F71 D72 A73 S119 L120 N122 L169 T170 Y171 K189 G217 P218 L219 S221 A223
• Annotation score: 3
• Binding affinity: MOAD: ic50=320nM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y277 K285
• Catalytic site (residue number reindexed from 1): Y181 K189

Gene Ontology

Molecular Function

• GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity

Biological Process

• GO:0006633 fatty acid biosynthetic process

External links

• PDB: RCSB:2nq8, PDBe:2nq8, PDBj:2nq8
• PDBsum: 2nq8
• PubMed: 17567585
• UniProt: Q9BJJ9