2024-12-14_00000239|ligand|8S4F

Human carbonic anhydrase I covalently bound to AV21-08; X-ray diffraction 1.39Å

Protein #1 260 residues (99% resolved)

Raw Sequence ...

MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF

Canonical Sequence ...

Non polymer #2 ACY

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

SMILES: CC(=O)O

CC(=O)O

Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #5 PPI

InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

SMILES: CCC(=O)O

CCC(=O)O

Non polymer #6 TRS

InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

SMILES: C(C(CO)(CO)[NH3+])O

C(C(CO)(CO)[NH3+])O

Non polymer #7 VV8

InChI=1S/C16H23F3N2O4S2/c1-2-26(22,23)16-12(18)11(17)15(27(20,24)25)13(19)14(16)21-10-8-6-4-3-5-7-9-10/h10,21H,2-9H2,1H3,(H2,20,24,25)

SMILES: CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)NC2CCCCCCC2

CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)NC2CCCCCCC2

Non polymer #8 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Biounit #2 monomer

Reference