Literature summary for 3.4.21.83 extracted from

Sodero, A.C.; Dos Santos, A.C.; Mello, J.F.; De Jesus, J.B.; De Souza, A.M.; Rodrigues, M.I.; De Simone, S.G.; Rodrigues, C.R.; DE Matos Guedes, H.L.
Oligopeptidase B and B2 comparative modelling and virtual screening as searching tools for new antileishmanial compounds (2017), Parasitology, 144, 536-545 .

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Application

Application	Comment	Organism
drug development	Leishmania amazonensis OPB isozymes, OPB and OPB2, can be ideal drug targets to treat leishmaniasis, since both enzymes are expressed in all parasite lifecycle and are not identified in humans	Leishmania amazonensis

Inhibitors

Inhibitors	Comment	Organism	Structure
(2R)-2-amino-N-[4-(dimethylaminomethyl)phenyl]propanamide	ZINC 37042497, shows the lowest estimated binding energy by AutoDock program. The selected docking pose is also located close to the catalytic site and interacts through hydrogen bonds with Glu539, Ser614, Arg704, Glu659, and Phe641 residues. As the compound is protonated, it also makes ionic interactions with Glu539 and Glu659. Besides, it also performs hydrophobic contacts with Tyr537, Phe641, Leu655, and Ala615; ZINC 37042497, the compound shows hydrogen bonds with Arg655 and Glu612 residues, and it also forms an ionic interaction with Glu612 and hydrophobic contacts with Leu608, Tyr490, Ala569, and Val656	Leishmania amazonensis
(3R)-3-amino-N-[3-(1H-tetrazol-5-yl)phenyl]butanamide	ZINC 37608688, located close to the catalytic site. It interacts through hydrogen bonds with Glu612, Pro607, Arg655 and Tyr490, and hydrophobic interactions with His688 and Arg655; ZINC 37608688, the compound forms hydrogen bonds with Tyr537, Pro654, Glu659 and Arg704. Moreover, compound 3 participates on hydrophobic interactions with Ala615, Phe641, Leu653, and Val705	Leishmania amazonensis
1-(5-hydroxy-pyridine-3-carbonyl)-pyrrolidine-2-carboxylic acid	ZINC 19735155; ZINC 19735155, interacts with the binding site through hydrogen bonds with Ser568 and Glu612, Pi-stacking with Tyr490, and salt bridges with Glu612 and Arg567	Leishmania amazonensis
antipain	antipain-OPBcomplex shows hydrogen bonds with Ser568, Glu612, Glu660, and His688 residues. Besides, it can perform hydrogen bond or ionic interaction with Arg655 residue. Antipain also interacts through hydrogen bonds with Tyr537, Glu659 and Arg704; molecular docking	Leishmania amazonensis
additional information	virtual inhibitor screening, molecular docking using the three-dimensional structure model of OPB; virtual inhibitor screening, molecular docking using the three-dimensional structure model of OPB2	Leishmania amazonensis
N-ethyl-2-oxo-benzimidazole-5-sulphonamide	ZINC 63887176; ZINC 63887176, interacting through hydrogen bond with Glu659 and Pi-Pi stacking interaction with Tyr537	Leishmania amazonensis

Organism

Organism	UniProt	Comment	Textmining
Leishmania amazonensis	A7XAB0	-	-
Leishmania amazonensis	A8QXT1	-	-

Synonyms

Synonyms	Comment	Organism
oligopeptidase B-like	-	Leishmania amazonensis
oligopeptidase B2	-	Leishmania amazonensis
OPB	-	Leishmania amazonensis
OPB2	-	Leishmania amazonensis

General Information

General Information	Comment	Organism
additional information	three-dimensional structures of both OPB isozymes are built by comparative modelling and used to perform a virtual screening of the ZINC database, overview. The analysis of the molecular electrostatic potential map of isozymes OPB and OPB2 Leishmania amazonensis surfaces shows different charges distribution profiles	Leishmania amazonensis

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Release 2023.1 (January 2023)