2026-10-17_00000075
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ligand
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30IC
Crystal structure of carbonic anhydrase II with methyl 4-methylsulfinyl-3-sulfamoyl-benzoate;
X-ray diffraction 1.41Å
Protein #1
260 residues (99% resolved)
Raw Sequence ...
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
Canonical Sequence ...
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
Non polymer #2
A1J55
InChI=1S/C9H11NO5S2/c1-15-9(11)6-3-4-7(16(2)12)8(5-6)17(10,13)14/h3-5H,1-2H3,(H2,10,13,14)/t16-/m1/s1
InChI=1S/C9H11NO5S2/c1-15-9(11)6-3-4-7(16(2)12)8(5-6)17(10,13)14/h3-5H,1-2H3,(H2,10,13,14)/t16-/m1/s1
SMILES: COC(=O)c1ccc(c(c1)S(=O)(=O)N)S(=O)C
COC(=O)c1ccc(c(c1)S(=O)(=O)N)S(=O)C
Non polymer #3
A1J56
InChI=1S/C9H11NO5S2/c1-15-9(11)6-3-4-7(16(2)12)8(5-6)17(10,13)14/h3-5H,1-2H3,(H2,10,13,14)/t16-/m0/s1
InChI=1S/C9H11NO5S2/c1-15-9(11)6-3-4-7(16(2)12)8(5-6)17(10,13)14/h3-5H,1-2H3,(H2,10,13,14)/t16-/m0/s1
SMILES: COC(=O)c1ccc(c(c1)S(=O)(=O)N)S(=O)C
COC(=O)c1ccc(c(c1)S(=O)(=O)N)S(=O)C
Non polymer #4
BCN
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
SMILES: C(CO)N(CCO)CC(=O)O
C(CO)N(CCO)CC(=O)O
Non polymer #5
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
Non polymer #6
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
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