2025-11-08_00000073|ligand|9I57

Crystal structure of DNPH1 bound by compound 39.; X-ray diffraction 1.22Å

Protein #1 152 residues (94% resolved)

Raw Sequence ...

MRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYELGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADPLEENLYFQ

Canonical Sequence ...

MRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYELGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADPLEENLYFQ

Non polymer #2 A1IZW

InChI=1S/C30H27N7O3/c1-40-22-7-4-6-19(16-22)24-17-20(29(38)39)11-12-26(24)34-30-33-25-9-3-2-8-23(25)28(35-30)32-21-13-15-37(18-21)27-10-5-14-31-36-27/h2-12,14,16-17,21H,13,15,18H2,1H3,(H,38,39)(H2,32,33,34,35)/t21-/m0/s1

InChI=1S/C30H27N7O3/c1-40-22-7-4-6-19(16-22)24-17-20(29(38)39)11-12-26(24)34-30-33-25-9-3-2-8-23(25)28(35-30)32-21-13-15-37(18-21)27-10-5-14-31-36-27/h2-12,14,16-17,21H,13,15,18H2,1H3,(H,38,39)(H2,32,33,34,35)/t21-/m0/s1

SMILES: COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)N[C@H]5CCN(C5)c6cccnn6)C(=O)O

COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)N[C@H]5CCN(C5)c6cccnn6)C(=O)O

Non polymer #3 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #4 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 homo-dimer

Reference