Structure of PDB 3oid Chain C Binding Site BS02

Receptor Information
>3oid Chain C (length=248) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKCALVTGSSRGVGKAAAIRLAENGYNIVINYARSKKAALETAEEIEKLG
VKVLVVKANVGQPAKIKEMFQQIDETFGRLDVFVNNAASGVLRPVMELEE
THWDWTMNINAKALLFCAQEAAKLMEKNGGGHIVSISSLGSIRYLENYTT
VGVSKAALEALTRYLAVELSPKQIIVNAVSGGAIDTDALKHFPNREDLLE
DARQNTPAGRMVEIKDMVDTVEFLVSSKADMIRGQTIIVDGGRSLLVL
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 C Residue 504 [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 A186 I187 T189 A191
Binding residue
(residue number reindexed from 1)		G8 S10 R11 G12 V13 A33 R34 S35 A58 N59 V60 N86 A87 A88 I109 I136 S137 S138 K155 A183 I184 T186 A188
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G15 S141 Y151 V154 K158
Catalytic site (residue number reindexed from 1) G12 S138 Y148 V151 K155
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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