2024-11-16_00000011|ligand|8P3K

Fusion hSlp2-a_Rab27A non-covalent complex with compound IMP-2505; X-ray diffraction 2.58Å

Protein #1 230 residues (92% resolved)

Raw Sequence ...

GHMSFLTEEEQEAIMKVLQRDAALKRAEEERGSGSGSGMSDGDYDYLIKFLALGDSGVGKTSVLYQYTDGKFNSKFITTVGIDFREKRVVYRASGPDGATGRGQRIHLQLWDTAGLERFRSLTTAFFRDAMGFLLLFDLTNEQSFLNVRNWISQLQMHAYAENPDIVLCGNKSDLEDQRVVKEEEAIALAEKYGIPYFETSAANGTNISQAIEMLLDLIMKRMERSVDKS

Canonical Sequence ...

Non polymer #2 GNP

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

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

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #4 WTB

InChI=1S/C21H23N3O5S/c1-3-20(25)22-15-9-11-18(12-10-15)30(27,28)24-13-5-8-19(24)21(26)23-16-6-4-7-17(14-16)29-2/h3-4,6-7,9-12,14,19H,1,5,8,13H2,2H3,(H,22,25)(H,23,26)/t19-/m0/s1

SMILES: COc1cccc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C

COc1cccc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C

Biounit #1 homo-dimer

Reference