2024-12-28_00000082|ligand|8XOD

ThDP-dependent HKA synthase; X-ray diffraction 2.75Å

Protein #1 584 residues (91% resolved)

Raw Sequence ...

MGSSKTVTAVELLVRQMEAEGVSYVFGIPGGPLMPLYEAIFSRKKIQPILTKHEEGAAFMAEGYARVSGKLGVCCATTGPGATNALTGIACAYSDSTPVLLLTAQVGTAAFGKGALQESTVHGVDLVSIFSPITKLSVMIPTAEKMGEMTRRALRTAQSGRPGPIHLNIPADIAKHPVPLEVFPPMNYRGGKPAPTIMDVVRVAELIFHAKRPAILAGHGIECAKAWEELLDFAELTGIPVATTPKGKSSFPENHALSLGVFGFAGHQKATDYLLSGDVDVLIVIGSSLGDWQTNSWDPRLTPSVALIQIDIDPMEIGKNYPVDVGINADASETLKALILCIRSSGKMLKKPALPLETKEQTAFQEIDHGTEGNGIHPAMVVEAMQNRLPADTILFVDNGSCINWGVHCYLAQTPGAFQIGLGLAAMGHAVAAAIGGKLAAPDRPVVALVGDAAFAMNGMEIHTAAEYKIPVTWIVLNNGGHGLVHLFEQHQFDSKFDISSFRKSIDFCKMAESLGVKSYRAETVEDFDAALKGALAMNTPCLIDVQVDIDVLPPGMKQRFDMLNKSYAGERYTAPIGHHHHHH

Canonical Sequence ...

Non polymer #2 A1LX0

InChI=1S/C17H26N4O8P2S/c1-10-14(6-7-28-31(26,27)29-30(23,24)25)32-17(15(22)12-4-3-5-12)21(10)9-13-8-19-11(2)20-16(13)18/h8,12,15,22H,3-7,9H2,1-2H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t15-/m1/s1

SMILES: Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O

Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O

Non polymer #3 ADP

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

Non polymer #4 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #5 TPP

InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1

SMILES: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O

Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Reference