Structure of PDB 6tbb Chain F Binding Site BS01
Receptor Information
>6tbb Chain F (length=258) Species:
1280
(Staphylococcus aureus) [
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MASLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKEL
EKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFAN
MEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYL
GGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSA
KGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHV
DSGFHAIK
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
6tbb Chain F Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
6tbb
The Kalimantacin Polyketide Antibiotics Inhibit Fatty Acid Biosynthesis in Staphylococcus aureus by Targeting the Enoyl-Acyl Carrier Protein Binding Site of FabI.
Resolution
2.45 Å
Binding residue
(original residue number in PDB)
G13 A15 S19 I20 R40 K41 S44 I65 D66 V67 S93 I94 A95 T145 T146 K164 A190 I193 T195 L196 S197
Binding residue
(residue number reindexed from 1)
G15 A17 S21 I22 R42 K43 S46 I67 D68 V69 S95 I96 A97 T147 T148 K166 A192 I195 T197 L198 S199
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.3.1.39
: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0004318
enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491
oxidoreductase activity
GO:0042802
identical protein binding
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:6tbb
,
PDBe:6tbb
,
PDBj:6tbb
PDBsum
6tbb
PubMed
32208550
UniProt
Q6GI75
|FABI_STAAR Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Gene Name=fabI)
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