Structure of PDB 2kos Chain A Binding Site BS01

Receptor Information

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

AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAA
EERFDVKIPDDDVKNLKTVGDATKYILDHQA

Ligand information

• Ligand ID: SXO
• InChI: InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
• InChIKey: JIQRMRIKUIPMRV-QGZVFWFLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  CACTVS 3.341: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  CACTVS 3.341: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
  ACDLabs 10.04: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
• Formula: C19 H37 N2 O8 P S
• Name: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
• DrugBank: DB08586
• ZINC: ZINC000053683241
• PDB chain: 2kos Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2kos 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 L41 M43 V44 V47 V63 K64 L66
• Binding residue (residue number reindexed from 1): F32 T33 S40 L41 M43 V44 V47 V63 K64 L66
• 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:2kos, PDBe:2kos, PDBj:2kos
• PDBsum: 2kos
• PubMed: 20659690
• UniProt: P72393