2024-11-23_00000266|ligand|9CLL

Plasmodium falciparum tyrosyl-tRNA synthetase in complex with ML471-Tyr; X-ray diffraction 1.80Å

Protein #1 373 residues (94% resolved)

Raw Sequence ...

METTDTKREEQEIEEKKAQEESKIEDVDKILNDILSISSECIQPDELRVKLLLKRKLICYDGFEPSGRMHIAQGLLKSIIVNKLTSNGCTFIFWIADWFAHLNNKMSGDLKKIKKVGSYFIEVWKSCGMNMENVQFLWASEEINKKPNEYWSLVLDISRSFNINRMKRCLKIMGRSEGEENYCSQILYPCMQCADIFFLNVDICQLGIDQRKVNMLAREYCDIKKIKKKPVILSHGMLPGLLEGQEKMSKSDENSAIFMDDSESDVNRKIKKAYCPPNVIENNPIYAYAKSIIFPSYNEFNLVRKEKNGGDKTYYTLQELEHDYVNGFIHPLDLKDNVAMYINKLLQPVRDHFQNNIEAKNLLNEIKKYKVTK

Canonical Sequence ...

Non polymer #2 A1AZG

InChI=1S/C22H29N7O8S/c1-10(2)16-15-19(24)25-9-26-20(15)29(27-16)22-18(32)17(31)14(37-22)8-36-38(34,35)28-21(33)13(23)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-14,17-18,22,30-32H,7-8,23H2,1-2H3,(H,28,33)(H2,24,25,26)/t13-,14+,17+,18+,22+/m0/s1

InChI=1S/C22H29N7O8S/c1-10(2)16-15-19(24)25-9-26-20(15)29(27-16)22-18(32)17(31)14(37-22)8-36-38(34,35)28-21(33)13(23)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-14,17-18,22,30-32H,7-8,23H2,1-2H3,(H,28,33)(H2,24,25,26)/t13-,14+,17+,18+,22+/m0/s1

SMILES: CC(C)c1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](Cc4ccc(cc4)O)N)O)O)N

CC(C)c1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](Cc4ccc(cc4)O)N)O)O)N

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #4 MLI

InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2

SMILES: C(C(=O)[O-])C(=O)[O-]

C(C(=O)[O-])C(=O)[O-]

Non polymer #5 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Biounit #1 homo-dimer

Reference