PDBsum entry 5js3

Hydrolase

PDB id

5js3

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Contents

			Protein chain

					316 a.a.

			Ligands

					GOL ×2


					DMS ×3


					6MG

			Metals

					_ZN


					_CA ×4

			Waters ×440

PDB id:

5js3

Links

Name:

Hydrolase

Title:

Thermolysin in complex with jc114.

Structure:

Thermolysin. Chain: e. Synonym: thermostable neutral proteinase. Ec: 3.4.24.27

Source:

Bacillus thermoproteolyticus. Organism_taxid: 1427

Resolution:

1.16Å

R-factor:

0.104

R-free:

0.124

Authors:

S.G.Krimmer,J.Cramer,A.Heine,G.Klebe

Key ref:

S.G.Krimmer et al. (2016). Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J Med Chem, 59, 10530-10548. PubMed id: 27933956 DOI: 10.1021/acs.jmedchem.6b00998

Date:

07-May-16

Release date:

21-Dec-16

PROCHECK

	Headers

	References

Protein chain

P00800 (THER_BACTH) - Thermolysin from Bacillus thermoproteolyticus

Seq: Struc:

Seq: Struc:					548 a.a. 316 a.a.

Key:

Secondary structure

CATH domain



		Enzyme reactions

Enzyme class:

E.C.3.4.24.27 - thermolysin.

[IntEnz] [ExPASy] [KEGG] [BRENDA]

Reaction:

Preferential cleavage: Xaa-|-Leu > Xaa-|-Phe.

Cofactor:

Ca(2+); Zn(2+)

DOI no: 10.1021/acs.jmedchem.6b00998	J Med Chem 59:10530-10548 (2016)
PubMed id: 27933956

Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
S.G.Krimmer, J.Cramer, M.Betz, V.Fridh, R.Karlsson, A.Heine, G.Klebe.

ABSTRACT

No abstract given.