2024-02-03_00000263|ligand|8VSY

Bile salt hydrolase from Arthrobacter citreus with covalent inhibitor AAA-10 bound; X-ray diffraction 1.60Å

Protein #1 322 residues (99% resolved)

Raw Sequence ...

CTGIRYSDGSGNLYLARNLDWTSDFGERVVVTPTGYTTKSPFGAVPAIRHAVIGMGIVQEDTPLYFDCGNDAGLAVAGLNFPGYAQYATEAVDGATNVAAFEFPLWVASQFASVDEVEAALADVVIVDRPINDKYPSSLLHWIIGDSKRAIVVEYTSDGLHVFDDDVDVLANQPGFGWHHENLRNYLNASPDFPEKIVLNRADLVPFGSGSLMRGIPGDYYSPSRFVRAAYVHAHYPGKSTEEENVSRAFHTLQQVAMVDGSAAMGSGEFEKTTYTGLFSSRTMTYYWNTYEDPAVRSVAMADHAADGTELVVVLEHHHHHH

Canonical Sequence ...

Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #4 WSR

InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1

InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1

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

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

Biounit #1 homo-dimer

Reference