Structure of PDB 4bnh Chain C Binding Site BS02
Receptor Information
>4bnh Chain C (length=255) Species:
158879
(Staphylococcus aureus subsp. aureus N315) [
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VNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKL
LEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMED
LRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGE
FAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGV
GGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSG
FHAIK
Ligand information
Ligand ID
NAP
InChI
InChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[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)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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(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)OP(=O)(O)O)O)O)O)C(=O)N
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
4bnh Chain C Residue 1257 [
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Receptor-Ligand Complex Structure
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PDB
4bnh
Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Resolution
2.15 Å
Binding residue
(original residue number in PDB)
G13 A15 S19 I20 R40 K41 S44 D66 V67 S93 I94 A95 I120 T145 T146 K164 A190 G191 P192 I193 T195 S197
Binding residue
(residue number reindexed from 1)
G12 A14 S18 I19 R39 K40 S43 D65 V66 S92 I93 A94 I119 T144 T145 K163 A189 G190 P191 I192 T194 S196
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1)
Y146 Y156 M159 K163 K198
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:0141148
enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633
fatty acid biosynthetic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:4bnh
,
PDBe:4bnh
,
PDBj:4bnh
PDBsum
4bnh
PubMed
23697754
UniProt
A0A0H3JLH9
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