2024-02-03_00000087|ligand|8I8N

Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Dephosphocoenzyme-A and Phosphonoacetic acid at 2.22 A resolution.; X-ray diffraction 2.22Å

Protein #1 166 residues (100% resolved)

Raw Sequence ...

GLVARGSMSTKAIYPGTFDPITNGHIDIITRAASMFDRVILAIAASPSKKPMFDLEERVALATTALQHLPNVEVMGFSDLMANFARAQQANILIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHAGDVTHFLPANVHQALMEKLK

Canonical Sequence ...

GLVARGSMSTKAIYPGTFDPITNGHIDIITRAASMFDRVILAIAASPSKKPMFDLEERVALATTALQHLPNVEVMGFSDLMANFARAQQANILIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHAGDVTHFLPANVHQALMEKLK

Non polymer #2 COD

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1

SMILES: CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O

CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O

Non polymer #3 EDO

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

SMILES: C(CO)O

C(CO)O

Non polymer #4 PAE

InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

SMILES: C(C(=O)O)P(=O)(O)O

C(C(=O)O)P(=O)(O)O

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Biounit #3 homo-dimer

Reference