2024-06-29_00000134|medium|8SK1

Bacillus anthracis HPPK in complex with bisubstrate inhibitor HP-73; X-ray diffraction 2.00Å

Protein #1 172 residues (94% resolved)

Raw Sequence ...

GMNNIAYIALGSNIGERYTYLTEAIQFLNKNPYIKVEDVSSVYETEPVGYTDQSCFLNLVIKISTNLSPQELLKVTQKVENDLGRKREIRWGPRTIDLDILLYNQENIEAENLIVPHPRMFERAFVIVPLLEINQDIKQNISRSQVEEMKRREGVTVWKQKNGEDAFVLFEN

Canonical Sequence ...

GMNNIAYIALGSNIGERYTYLTEAIQFLNKNPYIKVEDVSSVYETEPVGYTDQSCFLNLVIKISTNLSPQELLKVTQKVENDLGRKREIRWGPRTIDLDILLYNQENIEAENLIVPHPRMFERAFVIVPLLEINQDIKQNISRSQVEEMKRREGVTVWKQKNGEDAFVLFEN

Non polymer #2 H73

InChI=1S/C27H36N12O7S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)47-8-13-16(40)17(41)24(46-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1

InChI=1S/C27H36N12O7S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)47-8-13-16(40)17(41)24(46-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1

SMILES: CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C

CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C

Biounit #1 monomer

Biounit #2 monomer

Reference