2025-12-20_00000067|ligand|9HQ3

Crystal structure of human carbonic anhydrase II in complex with N-(2-(benzylamino)-2-oxo-1-(4-sulfamoylphenyl)ethyl)-N-(3-chloro-4-methoxyphenyl)-3-(trimethylsilyl)propiolamide; X-ray diffraction 1.50Å

Protein #1 260 residues (99% resolved)

Raw Sequence ...

MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Canonical Sequence ...

Non polymer #2 A1IWY

InChI=1S/C28H30ClN3O5SSi/c1-37-25-15-12-22(18-24(25)29)32(26(33)16-17-39(2,3)4)27(21-10-13-23(14-11-21)38(30,35)36)28(34)31-19-20-8-6-5-7-9-20/h5-15,18,27H,19H2,1-4H3,(H,31,34)(H2,30,35,36)/t27-/m1/s1

InChI=1S/C28H30ClN3O5SSi/c1-37-25-15-12-22(18-24(25)29)32(26(33)16-17-39(2,3)4)27(21-10-13-23(14-11-21)38(30,35)36)28(34)31-19-20-8-6-5-7-9-20/h5-15,18,27H,19H2,1-4H3,(H,31,34)(H2,30,35,36)/t27-/m1/s1

SMILES: COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C[Si](C)(C)C

COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C[Si](C)(C)C

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