Structure of PDB 3f4b Chain B Binding Site BS01

Receptor Information
>3f4b Chain B (length=289) Species: 5821 (Plasmodium berghei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEICFIAGVGDSNGYGWGIAKELSKRNVKVIFGVWPPVYNIFIKNLESGK
FDKDMIINNDNSKRMQILDVLPLDAGFDNYDDIDEDTKNNKRYNNLKNYS
IEEVANLIYNKYGKISMLVHSLANGREVQKSLLDTSRDGYLDAISKSSYS
LISLCKHFCKFMNSGGSVVSLTYQASQKVVPGYGGGMSSAKAALESDTRV
LAYYLGRKYNIRINTISAGPLKSRAATAIYSFIDYAIDYSEKYAPLKKKL
LSTDVGSVASFLLSKESSAVTGQTIYVDNGLNIMFGPDD
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 chain3f4b Chain B Residue 550 [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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PDB3f4b The fatty acid biosynthesis enzyme FabI plays a key role in the development of liver-stage malarial parasites.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		V88 G93 Y94 W114 A154 S200 L201 A202 N203 L250 T251 K270 A297 P299 L300 S302 A304
Binding residue
(residue number reindexed from 1)		V9 G14 Y15 W35 A75 S121 L122 A123 N124 L171 T172 K191 A218 P220 L221 S223 A225
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y262 K270
Catalytic site (residue number reindexed from 1) Y183 K191
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3f4b, PDBe:3f4b, PDBj:3f4b
PDBsum3f4b
PubMed19064257
UniProtQ6TEI5

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