Structure of PDB 3oid Chain A Binding Site BS02

Receptor Information
>3oid Chain A (length=249) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNKCALVTGSSRGVGKAAAIRLAENGYNIVINYARSKKAALETAEEIEKL
GVKVLVVKANVGQPAKIKEMFQQIDETFGRLDVFVNNAASGVLRPVMELE
ETHWDWTMNINAKALLFCAQEAAKLMEKNGGGHIVSISSLGSIRYLENYT
TVGVSKAALEALTRYLAVELSPKQIIVNAVSGGAIDTDALKHFPNREDLL
EDARQNTPAGRMVEIKDMVDTVEFLVSSKADMIRGQTIIVDGGRSLLVL
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3oid Chain A 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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PDB3oid Crystal Structures of Enoyl-ACP Reductases I (FabI) and III (FabL) from B. subtilis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G11 S13 R14 G15 V16 A36 R37 S38 A61 N62 V63 N89 A90 A91 I112 I139 S140 S141 K158 G184 A186 I187 T189 A191
Binding residue
(residue number reindexed from 1)		G9 S11 R12 G13 V14 A34 R35 S36 A59 N60 V61 N87 A88 A89 I110 I137 S138 S139 K156 G182 A184 I185 T187 A189
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G15 S141 Y151 V154 K158
Catalytic site (residue number reindexed from 1) G13 S139 Y149 V152 K156
Enzyme Commision number 1.3.1.104: enoyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3oid, PDBe:3oid, PDBj:3oid
PDBsum3oid
PubMed21185310
UniProtP71079|FABL_BACSU Enoyl-[acyl-carrier-protein] reductase [NADPH] FabL (Gene Name=fabL)

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