Structure of PDB 2koo Chain A Binding Site BS01

Receptor Information

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

AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAA
EERFDVKIPDDDVKNLKTVGDATKYILDHQA

Ligand information

• Ligand ID: SXH
• InChI: InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1
• InChIKey: KGMBPSVUBJAAEN-OAHLLOKOSA-N
• SMILES:
  ACDLabs 10.04: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCC
  OpenEye OEToolkits 1.5.0: CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  OpenEye OEToolkits 1.5.0: CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
  CACTVS 3.341: CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
  CACTVS 3.341: CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
• Formula: C17 H33 N2 O8 P S
• Name: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
• DrugBank: DB08585
• ZINC: ZINC000053683237
• PDB chain: 2koo Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2koo 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 V44 D60 V63 K64 L66 K67 T68 A72
• Binding residue (residue number reindexed from 1): F32 T33 S40 M43 V44 D60 V63 K64 L66 K67 T68 A72
• 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:2koo, PDBe:2koo, PDBj:2koo
• PDBsum: 2koo
• PubMed: 20659690
• UniProt: P72393