Structure of PDB 7x0f Chain A Binding Site BS01

Receptor Information

>7x0f Chain A (length=446) Species: 208964 (Pseudomonas aeruginosa PAO1)

EQALHQAWQAQLGAPPGFYAAGGDSLRAVHLLATLRQRLSRRVPLQAFAG
TPEALLELLRQAAPGLSLAERRLWVAQQLAPEDTSYNLLAHLRIVGATAD
AIEQALRQLLERHVALRRRVETGVDGPQPHALAAHAVPLQRLLASDAVHA
ERLLEDGVRREGARVFDLAHEAPARLLLVVTRDSARADLLLSVHHYAFDD
VSLAVFAAELKTLLDGGRLGVLASTPEQVAARERAALASGRLDRVAERWA
ERLLPLAQRLALPVSAAVHAACRALAERTSVSPFSAALQAFAEVLGAELG
VDDLLVGVALAGRSRLEMQGLVGCFVNLLPLAVGLRPEQSVEWRLRQVGH
DLLELLEHQDVPLECVTQALRQRGASGLPIRIACGAHAGVRVEADFIPVP
GARLDLTLWLEDQGWLAVWTGVSAIFDLHRIERLHQAWERRLLANA

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: 7x0f Chain A Residue 1301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7x0f Structural insights into the substrate-bound condensation domains of non-ribosomal peptide synthetase AmbB.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): S768 S1058 L1132 A1162 W1194
• Binding residue (residue number reindexed from 1): S25 S282 L356 A386 W409
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.2.1.67: L-alanine--[L-alanyl-carrier protein] ligase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:7x0f, PDBe:7x0f, PDBj:7x0f
• PDBsum: 7x0f
• PubMed: 35354859
• UniProt: Q9I1H0|AMBB_PSEAE AMB antimetabolite synthase AmbB (Gene Name=ambB)