Structure of PDB 3oif Chain D Binding Site BS01

Receptor Information
>3oif Chain D (length=257) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNFSLEGRNIVVMGVANKRSIAWGIARSLHEAGARLIFTYAGERLEKSVH
ELAGTLDRNDSIILPCDVTNDAEIETCFASIKEQVGVIHGIAHCIAFANK
EELVGEYLNTNRDGFLLAHNISSYSLTAVVKAARPMMTEGGSIVTLTYLG
GELVMPNYNVMGVAKASLDASVKYLAADLGKENIRVNSISAGPIRTLSAK
GSDFNSILKDIEERAPLRRTTTPEEVGDTAAFLFSDMSRGITGENLHVDS
GFHITAR
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 chain3oif Chain D Residue 601 [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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PDB3oif Crystal Structures of Enoyl-ACP Reductases I (FabI) and III (FabL) from B. subtilis
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G14 V15 S20 I21 A41 D67 V68 C94 I95 A96 L146 T147 Y148 K165 A191 P193 I194 T196 S198
Binding residue
(residue number reindexed from 1)		G14 V15 S20 I21 A41 D67 V68 C94 I95 A96 L146 T147 Y148 K165 A191 P193 I194 T196 S198
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y148 Y158 M161 K165 K200
Catalytic site (residue number reindexed from 1) Y148 Y158 M161 K165 K200
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
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0070417 cellular response to cold

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3oif, PDBe:3oif, PDBj:3oif
PDBsum3oif
PubMed21185310
UniProtP54616|FABI_BACSU Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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