2024-10-05_00000255|ligand|9J4G

Crystal structure of SHMT from E. faecium with (+)-SHIN-2; X-ray diffraction 1.95Å
Protein #1 417 residues (99% resolved)

GPGVVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK

GPGVVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK
Non polymer #2 A1L3N

InChI=1S/C23H26N4O3/c1-14(2)23(19(12-24)21(25)30-22-20(23)15(3)26-27-22)18-10-16(7-5-4-6-8-28)9-17(11-18)13-29/h9-11,14,28-29H,4,6,8,13,25H2,1-3H3,(H,26,27)/t23-/m0/s1

Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)C#CCCCO)CO)C(C)C)C#N)N
Non polymer #3 PLS

InChI=1S/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m0/s1

Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)C(=O)O)O
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Reference