2025-10-11_00000193
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ligand
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9RQB
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry F10;
X-ray diffraction 1.27Å
Protein #1
145 residues (94% resolved)
Raw Sequence ...
MLSGLNHLTLAVSQLAPSVAFYQQLLGMTLHARWDSGAYLSCGDLWLCLSLDPQRRVTPPEESDYTHYAFSISEADFASFAARLEAAGVAVWKLNRSEGASHYFLDPDGHKLELHVGSLAQRLAACREQPYKGMVFFEQHHHHHH
Canonical Sequence ...
MLSGLNHLTLAVSQLAPSVAFYQQLLGMTLHARWDSGAYLSCGDLWLCLSLDPQRRVTPPEESDYTHYAFSISEADFASFAARLEAAGVAVWKLNRSEGASHYFLDPDGHKLELHVGSLAQRLAACREQPYKGMVFFEQHHHHHH
Non polymer #2
A1JH7
InChI=1S/C12H16FNO/c1-8(14)10-4-5-12(11(13)6-10)15-7-9-2-3-9/h4-6,8-9H,2-3,7,14H2,1H3/t8-/m0/s1
InChI=1S/C12H16FNO/c1-8(14)10-4-5-12(11(13)6-10)15-7-9-2-3-9/h4-6,8-9H,2-3,7,14H2,1H3/t8-/m0/s1
SMILES: C[C@@H](c1ccc(c(c1)F)OCC2CC2)N
C[C@@H](c1ccc(c(c1)F)OCC2CC2)N
Non polymer #3
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
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
MN
InChI=1S/Mn/q+2
InChI=1S/Mn/q+2
SMILES: [Mn+2]
[Mn+2]
Biounit #1
homo-dimer
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Model
Reference
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