Structure of PDB 1aor Chain B Binding Site BS03

Receptor Information
>1aor Chain B (length=605) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYGNWGRFIRVNLSTGDIKVEEYDEELAKKWLGSRGLAIYLLLKEMDPTV
DPLSPENKLIIAAGPLTGTSAPTGGRYNVVTKSPLTGFITMANSGGYFGA
ELKFAGYDAIVVEGKAEKPVYIYIKDEHIEIRDASHIWGKKVSETEATIR
KEVGSEKVKIASIGPAGENLVKFAAIMNDGHRAAGRGGVGAVMGSKNLKA
IAVEGSKTVPIADKQKFMLVVREKVNKLRNDPVAGGGLPKYGTAVLVNII
NENGLYPVKNFQTGVYPYAYEQSGEAMAAKYLVRNKPCYACPIGCGRVNR
LPTVGETEGPEYESVWALGANLGINDLASIIEANHMCDELGLDTISTGGT
LATAMELYEKGHIKDEELGDAPPFRWGNTEVLHYYIEKIAKREGFGDKLA
EGSYRLAESYGHPELSMTVKKLELPAYDPRGAEGHGLGYATNNRGGCHIK
NYMISPEILGYPYKMDPHDVSDDKIKMLILFQDLTALIDSAGLCLFTTFG
LGADDYRDLLNAALGWDFTTEDYLKIGERIWNAERLFNLKAGLDPARDDT
LPKRFLEEPMPEGPNKGHTVRLKEMLPRYYKLRGWTEDGKIPKEKLEELG
IAEFY
Ligand information
Ligand IDPTE
InChIInChI=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
InChIKeyPZGYSZZGRVZGLK-MAAILCHMSA-K
SMILES
SoftwareSMILES
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
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
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
FormulaC20 H29 Mg N10 O14 P2 S4 W
NameTUNGSTOPTERIN COFACTOR
ChEMBL
DrugBank
ZINC
PDB chain1aor Chain B Residue 608 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1aor Structure of a hyperthermophilic tungstopterin enzyme, aldehyde ferredoxin oxidoreductase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R76 A92 N93 G95 R182 A183 A184 G185 R186 E311 D338 L342 D343 T344 R444 H448 I449 K450 D489 C494 L495 F496
Binding residue
(residue number reindexed from 1)		R76 A92 N93 G95 R182 A183 A184 G185 R186 E311 D338 L342 D343 T344 R444 H448 I449 K450 D489 C494 L495 F496
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.7.5: aldehyde ferredoxin oxidoreductase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016625 oxidoreductase activity, acting on the aldehyde or oxo group of donors, iron-sulfur protein as acceptor
GO:0033726 aldehyde ferredoxin oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:1aor, PDBe:1aor, PDBj:1aor
PDBsum1aor
PubMed7878465
UniProtQ51739|AOR_PYRFU Tungsten-containing aldehyde ferredoxin oxidoreductase (Gene Name=aor)

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