2024-09-07_00000060
|
ligand
|
8QFR
Ergothioneine dioxygenase from Thermocatellispora tengchongensis in complex with nickel and substrate (anaerobic);
X-ray diffraction 2.20Å
Protein #1
179 residues (81% resolved)
Raw Sequence ...
MGHHHHHHAENLYFQGELDLPERNLDRRELRDLVNELAAHPERWAEHVMFPEEGGRHYASLHRDAYVDVWLLCWRAEDDTGWHDHDISSGAVRVVAGALKECNPRIGGEHLETVVSEGESFSFGPDHIHRLTGAVHGSVSIHAYSPPLWRLGQYSIDDSGVMRRVSVSYADELRPVEVA
Canonical Sequence ...
MGHHHHHHAENLYFQGELDLPERNLDRRELRDLVNELAAHPERWAEHVMFPEEGGRHYASLHRDAYVDVWLLCWRAEDDTGWHDHDISSGAVRVVAGALKECNPRIGGEHLETVVSEGESFSFGPDHIHRLTGAVHGSVSIHAYSPPLWRLGQYSIDDSGVMRRVSVSYADELRPVEVA
Non polymer #2
ACT
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
SMILES: CC(=O)[O-]
CC(=O)[O-]
Non polymer #3
CA
InChI=1S/Ca/q+2
InChI=1S/Ca/q+2
SMILES: [Ca+2]
[Ca+2]
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
LW8
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
SMILES: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O
Non polymer #6
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Non polymer #7
NI
InChI=1S/Ni/q+2
InChI=1S/Ni/q+2
SMILES: [Ni+2]
[Ni+2]
Non polymer #8
PG4
InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
SMILES: C(COCCOCCOCCO)O
C(COCCOCCOCCO)O
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
Tube
Model
Reference
100%