2026-10-10_00000160|ligand|9T57

Human Carbonic Anhydrase II in complex with (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-(((2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)-N-(4-sulfamoylphenyl)tetrahydro-2H-pyran-2-carboxamide; X-ray diffraction 1.51Å

Protein #1 260 residues (99% resolved)

Raw Sequence ...

MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Canonical Sequence ...

Non polymer #2 A1JTO

InChI=1S/C25H22F3N5O10S/c26-25(27,28)16-8-18(34)42-17-7-13(3-6-15(16)17)41-10-12-9-33(32-31-12)24-21(37)19(35)20(36)22(43-24)23(38)30-11-1-4-14(5-2-11)44(29,39)40/h1-9,19-22,24,35-37H,10H2,(H,30,38)(H2,29,39,40)/t19-,20+,21+,22+,24-/m1/s1

InChI=1S/C25H22F3N5O10S/c26-25(27,28)16-8-18(34)42-17-7-13(3-6-15(16)17)41-10-12-9-33(32-31-12)24-21(37)19(35)20(36)22(43-24)23(38)30-11-1-4-14(5-2-11)44(29,39)40/h1-9,19-22,24,35-37H,10H2,(H,30,38)(H2,29,39,40)/t19-,20+,21+,22+,24-/m1/s1

SMILES: c1cc(ccc1NC(=O)[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C=C5C(F)(F)F)O)O)O)S(=O)(=O)N

c1cc(ccc1NC(=O)[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C=C5C(F)(F)F)O)O)O)S(=O)(=O)N

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 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Reference