2026-03-21_00000199
|
ligand
|
9TAR
De novo photoenzyme variant ABLE-E116C-TXT H49A-L42T (photoABLE1 precursor) in complex with product formed in crystallo after irradiation;
X-ray diffraction 1.50Å
Protein #1
126 residues (100% resolved)
Raw Sequence ...
SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARTASLYTRAEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGCTLADQIAKAL
Canonical Sequence ...
SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARTASLYTRAEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGCTLADQIAKAL
Non polymer #2
A1JUW
InChI=1S/C17H11NO3S/c19-15-7-8-16(20)18(15)10-5-6-14-12(9-10)17(21)11-3-1-2-4-13(11)22-14/h1-6,9H,7-8H2
InChI=1S/C17H11NO3S/c19-15-7-8-16(20)18(15)10-5-6-14-12(9-10)17(21)11-3-1-2-4-13(11)22-14/h1-6,9H,7-8H2
SMILES: c1ccc2c(c1)C(=O)c3cc(ccc3S2)N4C(=O)CCC4=O
c1ccc2c(c1)C(=O)c3cc(ccc3S2)N4C(=O)CCC4=O
Non polymer #3
A1JUX
InChI=1S/C13H13NO2/c15-12-13-8(5-6-16-13)7-10(13)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13-/m1/s1
InChI=1S/C13H13NO2/c15-12-13-8(5-6-16-13)7-10(13)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13-/m1/s1
SMILES: c1ccc2c(c1)[C@@H]3C[C@@H]4[C@@]3(C(=O)N2)OCC4
c1ccc2c(c1)[C@@H]3C[C@@H]4[C@@]3(C(=O)N2)OCC4
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
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
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
Tube
Model
Reference
100%