2025-08-09_00000227|ligand|9D2O

PANK3 complex structure with compound PZ-5351; X-ray diffraction 1.80Å

Protein #1 380 residues (93% resolved)

Raw Sequence ...

MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD

Canonical Sequence ...

Non polymer #2 A1A1N

InChI=1S/C18H21ClFN5O3S/c1-2-29(27,28)23-14-4-3-13(15(20)12-14)11-18(26)25-9-7-24(8-10-25)17-6-5-16(19)21-22-17/h3-6,12,23H,2,7-11H2,1H3

SMILES: CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

Non polymer #3 ACY

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

SMILES: CC(=O)O

CC(=O)O

Non polymer #4 ANP

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[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

c1nc(c2c(n1)n(cn2)[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

Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #6 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 homo-dimer

Reference