Structure of PDB 5hv8 Chain A Binding Site BS01

Receptor Information

>5hv8 Chain A (length=95) Species: 1809 (Mycobacterium ulcerans)

GSHMRLNGLSPQQQQQTLATLVAAATATVLGHHTPESISPATAFKDLGID
SLTALELRNTLTHNTGLDLPPTLIFDHPTPHALTQHLHTRLTQSH

Ligand information

• Ligand ID: 66S
• 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-/m0/s1
• InChIKey: JIQRMRIKUIPMRV-KRWDZBQOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  ACDLabs 12.01: P(=O)(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)O
  CACTVS 3.385: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  OpenEye OEToolkits 2.0.4: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
  CACTVS 3.385: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
• Formula: C19 H37 N2 O8 P S
• Name: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
• ZINC: ZINC000140535947
• PDB chain: 5hv8 Chain A Residue 2201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5hv8 Sticky swinging arm dynamics: studies of an acyl carrier protein domain from the mycolactone polyketide synthase.
• Resolution: N/A
• Binding residue (original residue number in PDB): D2095 S2096 L2097 F2120
• Binding residue (residue number reindexed from 1): D50 S51 L52 F75
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0031177 phosphopantetheine binding

External links

• PDB: RCSB:5hv8, PDBe:5hv8, PDBj:5hv8
• PDBsum: 5hv8
• PubMed: 26920023
• UniProt: Q6MZA5