Structure of PDB 5xww Chain B Binding Site BS02

Receptor Information

>5xww Chain B (length=477) Species: 40318 (Streptomyces nodosus)

GSHMDALRYHIEWNRVAEPGTARPAGRLLAVISPDHAGAPWVTAVLDALG
PDTVRFEAKGTDRAAWAAQLAQLREDEGEFHAVVSLLAAAEALHTDHGSV
PLGLAQTLLLAQALGDAGLTAPLWCLTRGGVAAGRGDVLSSPVQGALWGL
GRVIGLEHPDRWGGLIDLPETVDTRAAARLTGLLADAGGEDQLAIRGSGV
LARRLAHAAPAVPGSGKRPPVHGSVLVTGGTGGIGGRVARRLAEQGAAHL
VLTSRRGADAPGAAELRAELEQLGVRVTIAACDAADREALAALLAELPED
APLTAVFHSAGVAHDDAPVADLTLGQLDALMRAKLTAARHLHELTADLDL
DAFVLFSSTAAVWGSGGHPGYAAANAYLDALAEHRRSLGLTASSVAWGTW
GEVGMATDPEVHDRLVRQGVLAMEPEHALGALDQMLENDDTAAAITLMDW
EMFAPAFTANRPSALLSTVPEAVSALS

Ligand information

• Ligand ID: 8H6
• InChI: InChI=1S/C17H30N2O6S/c1-5-12(21)11(2)16(25)26-9-8-18-13(22)6-7-19-15(24)14(23)17(3,4)10-20/h11,14,20,23H,5-10H2,1-4H3,(H,18,22)(H,19,24)/t11-,14+/m1/s1
• InChIKey: JDSOHAIZYDPIDP-RISCZKNCSA-N
• SMILES:
  CACTVS 3.385: CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
  OpenEye OEToolkits 2.0.6: CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
  OpenEye OEToolkits 2.0.6: CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
  CACTVS 3.385: CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
• Formula: C17 H30 N2 O6 S
• Name: S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate
• PDB chain: 5xww Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xww Substrate-bound structures of a ketoreductase from amphotericin modular polyketide synthase.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): L152 S354 T355 W359 S361 G362 L411 Q414 F449 A452 F453
• Binding residue (residue number reindexed from 1): L156 S358 T359 W363 S365 G366 L415 Q418 F453 A456 F457
• Annotation score: 1

External links

• PDB: RCSB:5xww, PDBe:5xww, PDBj:5xww
• PDBsum: 5xww
• PubMed: 29626512
• UniProt: Q93NW7