2025-12-20_00000271
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ligand
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9S0O
Crystal structure of DNPH1 bound by compound 6;
X-ray diffraction 1.51Å
Protein #1
152 residues (89% resolved)
Raw Sequence ...
MRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYELGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADPLEENLYFQ
Canonical Sequence ...
MRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYELGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADPLEENLYFQ
Non polymer #2
A1JKT
InChI=1S/C29H29N3O2S/c1-31(15-13-21-7-9-23(10-8-21)22-5-3-2-4-6-22)29-30-27(20-35-29)19-32-16-14-24-11-12-25(28(33)34)17-26(24)18-32/h2-12,17,20H,13-16,18-19H2,1H3,(H,33,34)
InChI=1S/C29H29N3O2S/c1-31(15-13-21-7-9-23(10-8-21)22-5-3-2-4-6-22)29-30-27(20-35-29)19-32-16-14-24-11-12-25(28(33)34)17-26(24)18-32/h2-12,17,20H,13-16,18-19H2,1H3,(H,33,34)
SMILES: CN(CCc1ccc(cc1)c2ccccc2)c3nc(cs3)CN4CCc5ccc(cc5C4)C(=O)O
CN(CCc1ccc(cc1)c2ccccc2)c3nc(cs3)CN4CCc5ccc(cc5C4)C(=O)O
Non polymer #3
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
Biounit #1
homo-dimer
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Model
Reference
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