Structure of PDB 8g3i Chain B Binding Site BS01

Receptor Information

>8g3i Chain B (length=515) Species: 269800 (Thermobifida fusca YX)

TAYEEIVCQVFAAVLDRSDVTADADFFALGGHSLLSLRVVARLRALLGVD
VGVRDLFEAPTPAALAARLTTQRPAVTRRGPDAPPVLSHFQRRLWLIEQV
YQTRGAYNVPLAVHVSDRLDLDVLRAAVRDLVARHEVLRTLVRSSDDGPD
PVLLAPEDAAVDVAEVQAAGPVADLLAELTAQPFDLATQIPLRVRMITGE
QVDGCVLLLVCHHIAADEWSFAPLLRDLDTAYRARAAGRAPDWEPLPAQY
SDYAATLHDWLGEATDPASPLRRQLDYWQHALQDLPDELDLPTDRPRPAT
ASHRGGLARAELPPELVEAVRRLAAQHGVTVFMVVQAAVAVLLHRLGAGD
DIPLGSPVADRADEAVHDTVGFFLNTLVLRVNLSGNPTFADLLDRVRAVD
LEAFARADAPFDAVVDTVKPPRAVSRHPLFQTMVSYQRRPSDVDRLFGAA
TRLVEVPLDTAKFDLEFAFIEDGHGGAHIALNYAADLFDHDSAEQLVARL
RTVLEHACADPCRPV

Ligand information

• Ligand ID: YJI
• InChI: InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
• InChIKey: IGYAFBQHDWNTQK-NSHDSACASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO)O
  CACTVS 3.385: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCO
  CACTVS 3.385: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCO
  ACDLabs 12.01: O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
  OpenEye OEToolkits 2.0.7: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O
• Formula: C13 H27 N2 O8 P S
• Name: N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
• PDB chain: 8g3i Chain B Residue 3101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8g3i Exploring the selectivity and engineering potential of an NRPS condensation domain from biosynthesis of the thermophilic siderophore fuscachelin
• Resolution: 3.02 Å
• Binding residue (original residue number in PDB): S2514 F2538
• Binding residue (residue number reindexed from 1): S33 F57
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0031177 phosphopantetheine binding

External links

• PDB: RCSB:8g3i, PDBe:8g3i, PDBj:8g3i
• PDBsum: 8g3i
• UniProt: Q47NR9