2024-10-05_00000221|ligand|9ETG

Crystal structure of recombinant chicken liver Bile Acid Binding Protein (cL-BABP) in complex with CA-M11; X-ray diffraction 2.00Å

Protein #1 129 residues (99% resolved)

Raw Sequence ...

GSHMAFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVTSKTPRQTVTNSFTLGKEADITTMDGKKLKCTVHLANGKLVTKSEKFSHEQEVKGNEMVETITFGGVTLIRRSKRV

Canonical Sequence ...

GSHMAFSGTWQVYAQENYEEFLKALALPEDLIKMARDIKPIVEIQQKGDDFVVTSKTPRQTVTNSFTLGKEADITTMDGKKLKCTVHLANGKLVTKSEKFSHEQEVKGNEMVETITFGGVTLIRRSKRV

Non polymer #2 A1H7S

InChI=1S/C34H48N2O6S/c1-18(4-11-29(40)42-22-7-5-19(6-8-22)14-27-31(41)36-32(35)43-27)23-9-10-24-30-25(17-28(39)34(23,24)3)33(2)13-12-21(37)15-20(33)16-26(30)38/h5-8,18,20-21,23-26,28,30,37-39,43H,4,9-17H2,1-3H3,(H2,35,36,41)/t18-,20-,21-,23-,24+,25+,26-,28+,30+,33+,34-/m1/s1

InChI=1S/C34H48N2O6S/c1-18(4-11-29(40)42-22-7-5-19(6-8-22)14-27-31(41)36-32(35)43-27)23-9-10-24-30-25(17-28(39)34(23,24)3)33(2)13-12-21(37)15-20(33)16-26(30)38/h5-8,18,20-21,23-26,28,30,37-39,43H,4,9-17H2,1-3H3,(H2,35,36,41)/t18-,20-,21-,23-,24+,25+,26-,28+,30+,33+,34-/m1/s1

SMILES: C[C@H](CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H](C[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C

C[C@H](CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H](C[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Reference