2026-05-16_00000040
|
ligand
|
22AQ
The costructure of MitM and dehydromitomycin B with SAH;
X-ray diffraction 3.02Å
Protein #1
289 residues (96% resolved)
Raw Sequence ...
MPHSELSELPMPSPASEEVGALYDRFTALGAASLGENLHFGYWDSPDSQVPLAEATDRLTDMMAERLRIGAGSRVLDLGCGVGTPGVRIARLSGAHVTGISVSHEQVVRANALAEEAGLADRARFQRADAMDLPFEDESFDAVIALESIIHMPDRAQVLAQVGRVLRPGGRLVLTDFFERAPLAPEGRAAVQRYLHDFMMTMVSAEAYPPLLRGAGLWLEEFLDISDQTLEKTFRLLSERINSSKQRLETQFGEEMVNQFDPGDLVGVKEFGYLLLVAQRPGKHHHHHH
Canonical Sequence ...
MPHSELSELPMPSPASEEVGALYDRFTALGAASLGENLHFGYWDSPDSQVPLAEATDRLTDMMAERLRIGAGSRVLDLGCGVGTPGVRIARLSGAHVTGISVSHEQVVRANALAEEAGLADRARFQRADAMDLPFEDESFDAVIALESIIHMPDRAQVLAQVGRVLRPGGRLVLTDFFERAPLAPEGRAAVQRYLHDFMMTMVSAEAYPPLLRGAGLWLEEFLDISDQTLEKTFRLLSERINSSKQRLETQFGEEMVNQFDPGDLVGVKEFGYLLLVAQRPGKHHHHHH
Non polymer #2
A1E3Z
InChI=1S/C16H17N3O5/c1-6-13(20)12-9(14(21)15(6)23-3)7(5-24-16(17)22)10-11-8(18(11)2)4-19(10)12/h8,11H,4-5H2,1-3H3,(H2,17,22)/t8-,11-,18+/m0/s1
InChI=1S/C16H17N3O5/c1-6-13(20)12-9(14(21)15(6)23-3)7(5-24-16(17)22)10-11-8(18(11)2)4-19(10)12/h8,11H,4-5H2,1-3H3,(H2,17,22)/t8-,11-,18+/m0/s1
SMILES: CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@H]4[C@@H]3N4C)COC(=O)N)OC
CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@H]4[C@@H]3N4C)COC(=O)N)OC
Non polymer #3
SAH
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
Biounit #1
homo-dimer
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Model
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