2025-11-08_00000079
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ligand
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9I9Q
Crystal structure of DNPH1 bound by compound 2.;
X-ray diffraction 1.72Å
Protein #1
152 residues (88% resolved)
Raw Sequence ...
MRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYELGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADPLEENLYFQ
Canonical Sequence ...
MRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYELGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADPLEENLYFQ
Non polymer #2
A1I1M
InChI=1S/C25H26N8O/c1-27-20-6-4-3-5-19(20)24(34)33-11-9-18(10-12-33)28-25-30-23(31-32(25)2)22-14-17-8-7-16(15-26)13-21(17)29-22/h3-8,13-14,18,27,29H,9-12H2,1-2H3,(H,28,30,31)
InChI=1S/C25H26N8O/c1-27-20-6-4-3-5-19(20)24(34)33-11-9-18(10-12-33)28-25-30-23(31-32(25)2)22-14-17-8-7-16(15-26)13-21(17)29-22/h3-8,13-14,18,27,29H,9-12H2,1-2H3,(H,28,30,31)
SMILES: CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4cc5ccc(cc5[nH]4)C#N
CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4cc5ccc(cc5[nH]4)C#N
Non polymer #3
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #4
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #5
EOH
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
SMILES: CCO
CCO
Biounit #1
homo-dimer
Download coordinates
Biounit #2
homo-dimer
Download coordinates
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Model
Reference
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