2024-11-30_00000284|ligand|9J1B

Structure of ConA/IMI-Man; X-ray diffraction 2.48Å

Protein #1 237 residues (100% resolved)

Raw Sequence ...

ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN

Canonical Sequence ...

Non polymer #2 A1EAT

InChI=1S/C33H42N4O14/c38-15-22-24(40)26(42)28(44)32(50-22)48-13-9-34-30(46)18-1-5-20(6-2-18)36-11-12-37(17-36)21-7-3-19(4-8-21)31(47)35-10-14-49-33-29(45)27(43)25(41)23(16-39)51-33/h1-8,11-12,17,22-29,32-33,38-45H,9-10,13-16H2,(H-,34,35,46,47)/p+1/t22-,23-,24-,25-,26+,27+,28+,29+,32+,33+/m1/s1

InChI=1S/C33H42N4O14/c38-15-22-24(40)26(42)28(44)32(50-22)48-13-9-34-30(46)18-1-5-20(6-2-18)36-11-12-37(17-36)21-7-3-19(4-8-21)31(47)35-10-14-49-33-29(45)27(43)25(41)23(16-39)51-33/h1-8,11-12,17,22-29,32-33,38-45H,9-10,13-16H2,(H-,34,35,46,47)/p+1/t22-,23-,24-,25-,26+,27+,28+,29+,32+,33+/m1/s1

SMILES: c1cc(ccc1C(=O)NCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

c1cc(ccc1C(=O)NCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #4 MN

InChI=1S/Mn/q+2

SMILES: [Mn+2]

[Mn+2]

Biounit #1 homo-tetramer

Reference