Brand  (β version)

PDB ID: 4H57

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Ligands
Code Name Style Show Link
0PJ N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine PoSSuM
CA Calcium ion PoSSuM
DMS Dimethyl sulfoxide PoSSuM
GOL Glycerol PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Structure summary

Code : 4H57   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE inhibitor
Title : Thermolysin inhibition
Release Data : 2012-10-03
Compound :
mol_id molecule chains synonym
1 Thermolysin A Thermostable neutral proteinase
ec: 3.4.24.27
fragment: unp residues 233-548
Source :
mol_id organism_scientific
1 Bacillus thermoproteolyticus  (taxid:1427)
Authors : Englert, L., Biela, A., Heine, A., Klebe, G.
Keywords : PROTEASE PHOSPHONAMIDATE INHIBITOR, METAL-BINDING, METALLOPROTEASE, PROTEASE, SECRETED, HYDROLASE-HYDROLASE inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.56 Å )
Citation :

Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.

Biela, A.,Nasief, N.N.,Betz, M.  et al.
(2013)  Angew.Chem.Int.Ed.Engl.  52 : 1822 - 1828

PubMed: 23283700
DOI: 10.1002/anie.201208561

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of phosphonamidate to the S1'-pocket of thermolysin

Englert, L.,Biela, A.,Zayed, M.  et al.
(2010)  Biochim.Biophys.Acta  1800 : 1192 - 1202

PubMed: 20600625
DOI: 10.1016/j.bbagen.2010.06.009

Reaction

Chain : A
UniProt : P00800 (THER_BACTH)
Reaction: EC: Evidence:
Physiological Direction:
Preferential cleavage: Xaa-|-Leu > Xaa-|-Phe. 3.4.24.27 -
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