Structure of PDB 6tbb Chain B Binding Site BS02

Receptor Information
>6tbb Chain B (length=261) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMASLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSR
KELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIA
FANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVAT
TYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRT
LSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGEN
IHVDSGFHAIK
Ligand information
Ligand IDKAL
InChIInChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1
InChIKeyGENAAYFYLGYPIQ-DPTWSAQQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C/C=C/C=C\CCC(=C)C[C@@H](C)C/C(=C/C(=O)O)/C)CC(=O)C[C@H](CNC(=O)[C@H](C)[C@@H](C)OC(=O)N)O
CACTVS 3.385C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
OpenEye OEToolkits 2.0.6CC(CC=CC=CCCC(=C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O
CACTVS 3.385C[C@@H](C\C=C\C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O
FormulaC30 H48 N2 O7
NameKalimantacin;
batumin
ChEMBL
DrugBank
ZINC
PDB chain6tbb Chain B Residue 302 [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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PDB6tbb The Kalimantacin Polyketide Antibiotics Inhibit Fatty Acid Biosynthesis in Staphylococcus aureus by Targeting the Enoyl-Acyl Carrier Protein Binding Site of FabI.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		A95 F96 A97 Y157 S197 I207
Binding residue
(residue number reindexed from 1)		A100 F101 A102 Y162 S202 I212
Annotation score1
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
PDBsum6tbb
PubMed32208550
UniProtQ6GI75|FABI_STAAR Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Gene Name=fabI)

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