2026-10-24_00000219|medium|9S6L

Structure of C. tepidum Rel in an open state in complex with APCPP and GDP; X-ray diffraction 2.65Å

Protein #1 347 residues (99% resolved)

Raw Sequence ...

GMLAQIEQEHYSKLHEILRLCRANLKNYDESLIQRAFFMCYRAHEGEKRASGEPFFYHPVEVAKLLVTELPLDGVSVAAALLHDVIEDSGYTYEDISAELGAEVADIVEGLTKISEIMVNRETTEAEGFRKMLLSMVKDIRVILIKFCDRLHNMRTLDSLPEHRRLRMALETRDIYAPLAHRFGLGKMKVDLENLALKYIDPEMYDYLLKKVRLSRNERVAYLNKMIAPIKDDLEKQGFTVELQGRAKHLYSIYNKMRMKNKKFDDIHDLYGIRVIIDTEKISDCFAVYGYITQQFPPIPQHFKDYISIPKHNGYQSLHSAIIGPKGHVVELQIRTRRMHEFAELGV

Canonical Sequence ...

Non polymer #2 APC

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N

Non polymer #3 FMT

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

SMILES: C(=O)O

C(=O)O

Non polymer #4 GDP

InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

Non polymer #5 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #6 MN

InChI=1S/Mn/q+2

SMILES: [Mn+2]

[Mn+2]

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference