2026-06-13_00000221|ligand|9T7M

Crystallographic structure of Clostridioides difficile CspA protein in complex with Taurocholate at 2.9 angstrom resolution; X-ray diffraction 2.90Å

Protein #1 548 residues (100% resolved)

Raw Sequence ...

LSGIDIVHTPEFEEELAGLGMSQRFFKISDSLGVLSINNTDYSSIQRVLQLPSIIRTVSTTKMTLLGEINRGTFGGVVATEEMGVNFFKNNPNINITGRGTLISIADTGIDYLHPDFIYPDGTSKIVYLWDQTKEGTPPDGFYIGTEYTREDINRAIAENDPSLSQDEVGQGTMLSGICAGLGNVNSEYAGIAEDSELIIIKLGKIDDFYNSAMLFAASQYAYKKAFELGRPLVINMSLGTSSLAGLTNRSNSEKAFFTRGLCITAGAGNEGNTQTHTSGIIPYVGGSVEVELELNEDEEELSLELWLNRPDKADVIIVSPTGEESKSVGISNYNKVTGLFDLEGTEYSITYIYPTTFSGQQFTNVTLKNAKRGVWKIRLVGVYIITGRYNLYLPNRELLKSGTRFREVDPFYTINYPAIQDDLITIGAYNTINGSLWQSSSRGPTIEDRLKPDIVAPGVNIIAAYPGNTYATITGTAAASAHAAGAAAMYFQYTFVDGRYPNQAYVQKIKTFMQAGARKDSNTVYPNTNSGYGLLDVRGMFDVLRLD

Canonical Sequence ...

Non polymer #2 TCH

InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Biounit #1 homo-dimer

Biounit #2 monomer

Biounit #3 homo-dimer

Biounit #4 monomer

Reference