Structure of PDB 2kg9 Chain A Binding Site BS01

Receptor Information

>2kg9 Chain A (length=86) Species: 1902 (Streptomyces coelicolor)

MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAA
RLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA

Ligand information

• Ligand ID: PSR
• InChI: InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m1/s1
• InChIKey: PZIQDUSGQUZEBS-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  CACTVS 3.341: CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  CACTVS 3.341: CCCC(=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)CCC
  OpenEye OEToolkits 1.5.0: CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
• Formula: C15 H29 N2 O8 P S
• Name: THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
• ZINC: ZINC000031976806
• PDB chain: 2kg9 Chain A Residue 87

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2kg9 Probing the Interactions of Early Polyketide Intermediates with the Actinorhodin ACP from S. coelicolor A3(2).
• Resolution: N/A
• Binding residue (original residue number in PDB): S42 L45 M46 A65 G66
• Binding residue (residue number reindexed from 1): S42 L45 M46 A65 G66
• Annotation score: 1

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
• GO:0017000 antibiotic biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:2kg9, PDBe:2kg9, PDBj:2kg9
• PDBsum: 2kg9
• PubMed: 19361520
• UniProt: Q02054|ACPX_STRCO Actinorhodin polyketide synthase acyl carrier protein (Gene Name=SCO5089)