Structure of PDB 3gr6 Chain D Binding Site BS01

Receptor Information
>3gr6 Chain D (length=260) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAAAMLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRK
ELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAF
ANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATT
YLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTL
SAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENI
HVDSGFHAIK
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3gr6 Chain D Residue 257 [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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PDB3gr6 Structural insights into Staphylococcus aureus enoyl-ACP reductase (FabI), in complex with NADP and triclosan.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		G13 A15 S19 I20 R40 K41 S44 D66 V67 S93 I94 A95 T145 T146 Y147 K164 G191 P192 I193 T195 S197
Binding residue
(residue number reindexed from 1)		G17 A19 S23 I24 R44 K45 S48 D70 V71 S97 I98 A99 T149 T150 Y151 K168 G195 P196 I197 T199 S201
Annotation score4
Binding affinityMOAD: Kd=18.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) Y151 Y161 M164 K168 K203
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:3gr6, PDBe:3gr6, PDBj:3gr6
PDBsum3gr6
PubMed19768684
UniProtQ6GI75|FABI_STAAR Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Gene Name=fabI)

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