2025-03-01_00000244|ligand|9F15

Carbonic anhydrase II variant with bound iron complex; X-ray diffraction 1.93Å

Protein #1 260 residues (99% resolved)

Raw Sequence ...

MAHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNRHTINVRFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSHDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSALPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLESVTWIVLKEPISVSSEQVSKFRKLNFNGEGEPEEPMVDNWRPTQPLKNRQIKASFK

Canonical Sequence ...

Non polymer #2 A1H9O

InChI=1S/C26H33N7O7S.Fe/c1-25(2)21(35)29-18-11-8-16(20(34)28-13-12-15-6-9-17(10-7-15)41(27,39)40)14-19(18)30-22(36)26(3,4)32-24(38)33(5)23(37)31-25;/h6-11,14H,12-13H2,1-5H3,(H7,27,28,29,30,31,32,34,35,36,37,38,39,40);/q;+4/p-4

InChI=1S/C26H33N7O7S.Fe/c1-25(2)21(35)29-18-11-8-16(20(34)28-13-12-15-6-9-17(10-7-15)41(27,39)40)14-19(18)30-22(36)26(3,4)32-24(38)33(5)23(37)31-25;/h6-11,14H,12-13H2,1-5H3,(H7,27,28,29,30,31,32,34,35,36,37,38,39,40);/q;+4/p-4

SMILES: CC1(C(=O)N2c3ccc(cc3N4[Fe]25N1C(=O)N(C(=O)N5C(C4=O)(C)C)C)C(=O)NCCc6ccc(cc6)S(=O)(=O)N)C

CC1(C(=O)N2c3ccc(cc3N4[Fe]25N1C(=O)N(C(=O)N5C(C4=O)(C)C)C)C(=O)NCCc6ccc(cc6)S(=O)(=O)N)C

Non polymer #3 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

SMILES: CC(=O)[O-]

CC(=O)[O-]

Non polymer #4 V7Z

InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)

SMILES: CS(=O)(=O)N

CS(=O)(=O)N

Non polymer #5 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Reference