2025-12-06_00000288
|
ligand
|
9SI4
Structure of human neutrophil elastase in complex with a 5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one inhibitor;
X-ray diffraction 1.14Å
Protein #1
218 residues (100% resolved)
Raw Sequence ...
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
Canonical Sequence ...
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
Non polymer #2
A1JN2
InChI=1S/C27H27F3N6O3/c1-16-22(24(37)39-5)23(21-10-9-17(15-31)13-18(21)11-12-36(2,3)4)35-25(32-33-26(35)38)34(16)20-8-6-7-19(14-20)27(28,29)30/h6-10,13-14,23H,11-12H2,1-5H3/p+1/t23-/m1/s1
InChI=1S/C27H27F3N6O3/c1-16-22(24(37)39-5)23(21-10-9-17(15-31)13-18(21)11-12-36(2,3)4)35-25(32-33-26(35)38)34(16)20-8-6-7-19(14-20)27(28,29)30/h6-10,13-14,23H,11-12H2,1-5H3/p+1/t23-/m1/s1
SMILES: CC1=C([C@H](N2C(=O)NN=C2N1c3cccc(c3)C(F)(F)F)c4ccc(cc4CC[N+](C)(C)C)C#N)C(=O)OC
CC1=C([C@H](N2C(=O)NN=C2N1c3cccc(c3)C(F)(F)F)c4ccc(cc4CC[N+](C)(C)C)C#N)C(=O)OC
Non polymer #3
FUC
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
Non polymer #4
NAG
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
Biounit #1
hetero-1-1-mer
Download coordinates
Tube
Model
Reference
100%