Structure of PDB 7nlk Chain A Binding Site BS03

Receptor Information

>7nlk Chain A (length=298) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNGSTNDSK
TTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFNLYRDWFGTSPLTHKL
YMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQN
SGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYM
DQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEV
FVDANRYYWTATSNYNSGACGVISSAQNRNYSAADVTRAFSTVGVTCP

Ligand information

• Ligand ID: UHK
• InChI: InChI=1S/C13H19NOS/c1-9(2)8-12(16)13(15)14-11-6-4-10(3)5-7-11/h4-7,9,12,16H,8H2,1-3H3,(H,14,15)/t12-/m0/s1
• InChIKey: BYBVNNWQUAPBOD-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)NC(=O)C(CC(C)C)S
  CACTVS 3.385: CC(C)C[C@H](S)C(=O)Nc1ccc(C)cc1
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)NC(=O)[C@H](CC(C)C)S
  CACTVS 3.385: CC(C)C[CH](S)C(=O)Nc1ccc(C)cc1
• Formula: C13 H19 N O S
• Name: (S)-2-mercapto-4-methyl-N-(p-tolyl)pentanamide;
  (2~{S})-4-methyl-~{N}-(4-methylphenyl)-2-sulfanyl-pentanamide
• PDB chain: 7nlk Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nlk LasB, N-aryl-2-butylmercaptoacetamide inhibitor complex
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): H140 R198 H223
• Binding residue (residue number reindexed from 1): H140 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:7nlk, PDBe:7nlk, PDBj:7nlk
• PDBsum: 7nlk
• UniProt: Q02RJ6|ELAS_PSEAB Elastase (Gene Name=lasB)