Structure of PDB 2koq Chain A Binding Site BS01

Receptor Information

>2koq Chain A (length=81) Species: 1902 (Streptomyces coelicolor)

AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAA
EERFDVKIPDDDVKNLKTVGDATKYILDHQA

Ligand information

• Ligand ID: SHW
• InChI: InChI=1S/C19H37N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h14,17,22,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t14-,17-/m1/s1
• InChIKey: FOTLWMVULALMIY-RHSMWYFYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)O
  CACTVS 3.352: CCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  CACTVS 3.352: CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
  ACDLabs 11.02: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCC
  OpenEye OEToolkits 1.7.0: CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
• Formula: C19 H37 N2 O9 P S
• Name: S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate
• ZINC: ZINC000058661075
• PDB chain: 2koq Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2koq Recognition of intermediate functionality by acyl carrier protein over a complete cycle of fatty acid biosynthesis
• Resolution: N/A
• Binding residue (original residue number in PDB): F32 T33 S40 M43 V63 K64 L66 K67
• Binding residue (residue number reindexed from 1): F32 T33 S40 M43 V63 K64 L66 K67
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D39
• Catalytic site (residue number reindexed from 1): D39

Gene Ontology

Molecular Function

• GO:0000035 acyl binding
• GO:0000036 acyl carrier activity

Biological Process

• GO:0006633 fatty acid biosynthetic process
• GO:0009245 lipid A biosynthetic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:2koq, PDBe:2koq, PDBj:2koq
• PDBsum: 2koq
• PubMed: 20659690
• UniProt: P72393