Table 3. Selected scaffolds by ProdaMatch for hydrolytic reactions of PNPA and cephalexin using catalytic triad based motifs.

Substrates	Active site residues	Selected scaffolds (Number of matches)
PNPA	SER1, HIS2, ASP3, ALA4, ALA5, ALA6	12as(1), 1a59(1), 1azw*(11), 1b6g(1), 1czi(3), 1f6w*(6), 1fl2(3), 1g6s(1), 1ii2(1), 1iyk(1), 1jkm*(12), 1l5w(1), 1l8k(7), 1l9x(1), 1lf2(1), 1o7x(1), 1odt(2), 1pj3(2), 1q7e(1), 1qe3* (9), 1qh4(1), 1qo5(1), 1tzj(1), 1u6r(2), 1vdc(3), 1w6t(1), 1wm1* (7), 1wos(1), 1xql(4), 1zai(3), 1zod(1), 2a9d(2), 2aeb(1), 2bht(2), 2c7s(5), 2cfv(1), 2cjz(4), 2cm2(5), 2cxe(1), 2d1f(1), 2dbq(1), 2dfd(1), 2dw4(1), 2dyu(1), 2es4* (9), 2f00(1), 2h4v(2), 2hsa(2), 2i6u(1), 2iwz(1), 2ix4(2), 2j07(2), 2jbv(1), 2nlk(3), 2o7r* (6), 2q3m(1), 2q4w(2), 2qjf(1), 2r11* (6), 2vba(1), 2xgz(3), 2zsi(5), 3b7o(6), 3emc(1), 3exe(2), 3hjb(1), 3ho9(1), 3ju5(2), 3lwb(1), 3m83* (7), 3mbd(1), 3nvs(1), 3ru6(1), 3sk0(1), 3tlo(1), 3tqp(1), 3vmf(2), 3zwc(1), 4amv(1), 4j1y(3)
Cephalexin	SER1, HIS2, ASP3, ALA4, ALA5, ALA6, ASP7	1azw* (2), 1wm1*(2), 3m83*(3)
Cephalexin	SER1, HIS2, ASP3, ALA4, TYR5, SER6, GLU7	1b1y(2), 1ei5(2), 1g0d(3), 1gsa(1), 1hso(3), 1ji1(3), 1jkm*(17), 1jvb(17), 1mla(208), 1mpx*(35), 1owl(4), 1qak(11), 1qj5(24), 1tel(1), 1u3u(4), 1u3w(1), 1uqt(3), 1v8b(3), 1wdk(13), 2dpl(18), 2f00(17), 2fpq(5), 2hg2(1), 2ode(6), 2wzb(2), 2xdw(53), 2z3z(37), 3d2f(1), 3fpc(3), 3ho9(3), 3i2k*(476), 3iar(55), 3im9(22), 3mvi(155), 3ond(1), 3prh(2), 3tqp(5), 3tx1(2), 3uko(17), 4edf(11)

*The asterisks following the PDB codes indicate that the scaffolds have native catalytic triads in their active pockets.