Structure of PDB 8cc4 Chain A Binding Site BS02

Receptor Information

>8cc4 Chain A (length=298) Species: 287 (Pseudomonas aeruginosa)

AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSK
TTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKL
YMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQN
SGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYM
DQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEV
FVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCP

Ligand information

• Ligand ID: U7F
• InChI: InChI=1S/C13H17F3NO4P/c1-8(2)7-11(22(19,20)21)12(18)17-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m1/s1
• InChIKey: ORECNCXKBPLBGJ-LLVKDONJSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)[P](O)(O)=O
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)Nc1ccc(cc1)C(F)(F)F)P(=O)(O)O
  OpenEye OEToolkits 2.0.7: CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)P(=O)(O)O
  CACTVS 3.385: CC(C)C[CH](C(=O)Nc1ccc(cc1)C(F)(F)F)[P](O)(O)=O
• Formula: C13 H17 F3 N O4 P
• Name: [(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid
• PDB chain: 8cc4 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cc4 Inhibitors of the Elastase LasB for the Treatment of Pseudomonas aeruginosa Lung Infections
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): N112 M128 F129 H140 E141 E164 L197 R198 H223
• Binding residue (residue number reindexed from 1): N112 M128 F129 H140 E141 E164 L197 R198 H223
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.24.26: pseudolysin.

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:8cc4, PDBe:8cc4, PDBj:8cc4
• PDBsum: 8cc4
• PubMed: 38161367
• UniProt: P14756|ELAS_PSEAE Elastase (Gene Name=lasB)