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- ChemComp-PTE: TUNGSTOPTERIN COFACTOR -

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Basic information

EntryDatabase: PDB chemical components / ID: PTE
NameName: tungstopterin cofactor

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Chemical information

Composition
Formula: C20H29MgN10O14P2S4W / Number of atoms: 81 / Formula weight: 1031.855 / Formal charge: 0
Others

1aor

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PTE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AOR / Ambiguous flag: Yes
History
Create componentJul 8, 1999
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O.O.NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]4O[CH]5NC6=C(N[CH]5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1
OpenEye OEToolkits 2.0.7C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O[Mg]([OH2])([OH2])OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S

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SMILES CANONICAL

CACTVS 3.385O.O.NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]4O[C@H]5NC6=C(N[C@H]5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1
OpenEye OEToolkits 2.0.7C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)O[P@](=O)(O)O[Mg]([OH2])([OH2])O[P@@](=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S

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InChI

InChI 1.06InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+2;;;+1/p-3/t2*2-,3+,9-;;;;/m11..../s1

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InChIKey

InChI 1.06PZGYSZZGRVZGLK-MAAILCHMSA-K

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PDB entries

Showing all 5 items

PDB-1aor:
STRUCTURE OF A HYPERTHERMOPHILIC TUNGSTOPTERIN ENZYME, ALDEHYDE FERREDOXIN OXIDOREDUCTASE

PDB-1b4n:
FORMALDEHYDE FERREDOXIN OXIDOREDUCTASE FROM PYROCOCCUS FURIOSUS, COMPLEXED WITH GLUTARATE

PDB-6x1o:
WOR5 from Pyrococcus furiosus, as crystallized

PDB-6x6u:
WOR5 from Pyrococcus furiosus, taurine-bound

PDB-9mqx:
Electron-bifurcating Tungstopyranopterin-containing aldehyde oxidoreductase with NADH

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