2024-11-02_00000271|ligand|8ZX0

Crystal Structure of CntL in complex with a dual-site inhibitor; X-ray diffraction 2.09Å

Protein #1 280 residues (87% resolved)

Raw Sequence ...

MGSSHHHHHHSSGNEIKLILQQYLEKFEAHYERVLQDDQYIEALETLMDDYSEFILNPIYEQQFNAWRDVEEKAQLIKSLQYITAQCVKQVEVIRARRLLDGQASTTGYFDNIEHCIDEEFGQCSITSNDKLLLVGSGAYPMTLIQVAKETGASVIGIDIDPQAVDLGRRIVNVLAPNEDITITDQKVSELKDIKDVTHIIFSSTIPLKYSILEELYDLTNENVVVAMRFGDGIKAIFNYPSQETAEDKWQCVNKHMRPQQIFDIALYKKAAIKVGITDV

Canonical Sequence ...

Non polymer #2 A1D9C

InChI=1S/C18H23ClN8O5S/c19-18-25-14(20)11-15(26-18)27(7-24-11)16-13(29)12(28)10(32-16)5-33-2-1-22-9(17(30)31)3-8-4-21-6-23-8/h4,6-7,9-10,12-13,16,22,28-29H,1-3,5H2,(H,21,23)(H,30,31)(H2,20,25,26)/t9-,10+,12-,13-,16?/m1/s1

InChI=1S/C18H23ClN8O5S/c19-18-25-14(20)11-15(26-18)27(7-24-11)16-13(29)12(28)10(32-16)5-33-2-1-22-9(17(30)31)3-8-4-21-6-23-8/h4,6-7,9-10,12-13,16,22,28-29H,1-3,5H2,(H,21,23)(H,30,31)(H2,20,25,26)/t9-,10+,12-,13-,16?/m1/s1

SMILES: c1c(nc[nH]1)C[C@@H](C(=O)O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc(nc4N)Cl)O)O

c1c(nc[nH]1)C[C@@H](C(=O)O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc(nc4N)Cl)O)O

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #4 CYS

InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

SMILES: C([C@@H](C(=O)O)N)S

C([C@@H](C(=O)O)N)S

Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Biounit #1 homo-octamer

Reference