Structure of PDB 6fcq Chain A Binding Site BS01

Receptor Information

>6fcq Chain A (length=613) Species: 287 (Pseudomonas aeruginosa)

QRRLYDQAKAALAKGNSAPYMASRSALRDYPLEPYLAYDELTHRLKSASN
EEVERFLTEHGDLPQIGWLKLRWLRLLADRGDWKTFVNYYDPKLNFTELD
CLYGQYQLGHGQKAEGYATSERLWLVGKSQPAACDTLFGLWQGEGQLTEE
KVWKRLKLAAEARNYSLASHLAQRLPTLGNQGALMVSVAQNPAQLSQTGR
FSQRDHATADVVGLGLRRLARQDPEKALSLLDYYSSALPFSSDEKVAIAR
EIGLSLAKRFDPRALPLMTQYDPGLRDNTVTEWRTRLLLRLGRWDEAYAL
TRKLPQDLAATSRWRYWQARSLQLAQPNSKEPIALYQKLAGERDFYGFLA
ADRLSVPYKLGNRPAHIDPRVLQRVRNAASTRRAMEFFNRGEVINARREW
YHAARLFDRDELIAQARLAYDMQWYFPAIRSISQAQYWDDLDIRFPMAHR
ATLVREAKNRGLHSSWIFAITRQQSAFMSDARSGVGATGLMQLMPGTAKE
TSRKFGIPLASTQQLIVPDVNIRLGAAYLSQVHSQFNGNRVLASAAYNAG
PGRVRQWLKDTRHLAFDVWIETIPFDETRQYVQNVLSYAVIYGQKLNAPQ
PIVDWHERYFDDF

Ligand information

• Ligand ID: BUL
• InChI: InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
• InChIKey: RPNZWZDLNYCCIG-HMMVDTEZSA-N
• SMILES:
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)[CH](O[S](O)(=O)=O)[CH](CO)O[CH]1O[CH]2C[CH](N[CH]2CO)C(=O)NCC[S](O)(=O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1OC2CC(NC2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
  ACDLabs 10.04: O=S(=O)(O)CCNC(=O)C2NC(C(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C2)CO
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
  CACTVS 3.341: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCC[S](O)(=O)=O
• Formula: C16 H29 N3 O14 S2
• Name: BULGECIN A
• ChEMBL: CHEMBL1231509
• ZINC: ZINC000015489078
• PDB chain: 6fcq Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6fcq Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): Q503 S512 G513 Q521 T526 Y557 Y576 N577 G579
• Binding residue (residue number reindexed from 1): Q474 S483 G484 Q492 T497 Y528 Y547 N548 G550
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.2.-

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:6fcq, PDBe:6fcq, PDBj:6fcq
• PDBsum: 6fcq
• PubMed: 29632171
• UniProt: Q9HZI6