2025-11-01_00000181
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ligand
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9H0S
Scaffold-ligand complex;
X-ray diffraction 1.45Å
Protein #1
165 residues (99% resolved)
Raw Sequence ...
MGNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
Canonical Sequence ...
MGNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
Non polymer #2
1PE
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
SMILES: C(COCCOCCOCCOCCO)O
C(COCCOCCOCCOCCO)O
Non polymer #3
9CK
InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)
InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)
SMILES: c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br
c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br
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
NA
InChI=1S/Na/q+1
InChI=1S/Na/q+1
SMILES: [Na+]
[Na+]
Non polymer #6
PGE
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
SMILES: C(COCCOCCO)O
C(COCCOCCO)O
Non polymer #7
PO4
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
SMILES: [O-]P(=O)([O-])[O-]
[O-]P(=O)([O-])[O-]
Biounit #1
monomer
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Model
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