Structure of PDB 3ojf Chain D Binding Site BS02

Receptor Information
>3ojf Chain D (length=256) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELLQGKTFVVMGVANQRSIAWGIARSLHNAGAKLIFTYAGERLERNVREL
ADTLEGQESLVLPCDVTNDEELTACFETIKQEVGTIHGVAHCIAFANRDD
LKGEFVDTSRDGFLLAQNISAFSLTAVAREAKKVMTEGGNILTLTYLGGE
RVVKNYNVMGVAKASLEASVKYLANDLGQHGIRVNAISAGPIRTLSAKGV
GDFNSILREIEERAPLRRTTTQEEVGDTAVFLFSDLARGVTGENIHVDSG
YHILGL
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 chain3ojf Chain D Residue 502 [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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PDB3ojf Dimeric and tetrameric forms of enoyl-acyl carrier protein reductase from Bacillus cereus
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G13 S19 I20 A40 R43 L44 D66 V67 C93 I94 A95 L145 T146 Y147 K164 A190 P192 I193 T195 S197
Binding residue
(residue number reindexed from 1)		G12 S18 I19 A39 R42 L43 D65 V66 C92 I93 A94 L144 T145 Y146 K163 A189 P191 I192 T194 S196
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S19 Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) S18 Y146 Y156 M159 K163 K198
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0036094 small molecule binding
GO:0042802 identical protein binding
GO:0070401 NADP+ binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
Cellular Component
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ojf, PDBe:3ojf, PDBj:3ojf
PDBsum3ojf
PubMed20800575
UniProtQ81GI3|FABI_BACCR Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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