Structure of PDB 8i8e Chain A Binding Site BS02

Receptor Information

>8i8e Chain A (length=530) Species: 669 (Vibrio harveyi)

YVNDPSNYQLLIKNLLFSPVAFNPEQEIVYANHRRHSYKTFHDRVRQFAN
ALTKMGVKKGDTVAVMDYDSHRYLECYFAIPMIGAKLHMINVRLSPEQIL
YTIDHAEDDIILIHEEFLPILDQIKGRIDTVTRYVVLRDDEECEYERLLE
QESTEYNFPDFDENTVATTFYTTGTTGFPKGVFFTHRQLVLHTMGILSTI
GTNASQGRLHQGDIYMPITPMFHVHAWGLPYMATMLGVKQVYPGKYVPDV
LLNLIEQEKVTFSHCVPTILHLLLSSPKSKAMDFSGWKVVIGGAALPKAL
CKSALERDIDVFAGYGMSETGPILSIVQLTPEQLELDVDQQAEYRSKTGK
KVALVEAYIVDEDMNKLPHDGETAGEIVVRAPWLTPNYYKDNKNSKALWR
GGYLHTGDVAHIDDEGFIKITDRVKDMIKISGEWVSSLELEDILHQHQSV
SEVAVIGMPHNKWGEVPLALVTLKEDAQVTEKELLGFAKDFINKGILARE
ALLLKVKIVDEIAKTSVGKVDKKELRKLHL

Ligand information

• Ligand ID: PNS
• InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
• InChIKey: JDMUPRLRUUMCTL-VIFPVBQESA-N
• SMILES:
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
• Formula: C11 H23 N2 O7 P S
• Name: 4'-PHOSPHOPANTETHEINE
• DrugBank: DB03912
• PDB chain: 8i8e Chain a Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8i8e Acyl-ACP Synthetase structure bound to C18:1-ACP
• Resolution: 2.63 Å
• Binding residue (original residue number in PDB): R96 P223 H226
• Binding residue (residue number reindexed from 1): R93 P220 H223
• Annotation score: 4

External links

• PDB: RCSB:8i8e, PDBe:8i8e, PDBj:8i8e
• PDBsum: 8i8e
• UniProt: Q00IB3