Structure of PDB 6x1o Chain C Binding Site BS02

Receptor Information

>6x1o Chain C (length=624) Species: 1185654 (Pyrococcus furiosus COM1)

MYAYNGKLLDVDLTREKVKEVELSEDVLKKFYGGRGLGTYILWKELGEKW
EKVDPLGEENLLLILTGPLTGYYPGMKTSIVSKSPESNGVVGSVLSSELG
LELKAAGYDGIIIRGKAKSPVYLFIHNDTVEIRDATKYWGMGGIELYKTL
LKEVHEEIRKKEKLKGVPKEPAMIYIGKGGENKVRFAAIMTKLMHAAGYG
GYGAVMGSKNLKAVIAKGSGPLPEVYDKEKMKVLLREFWKELFSMTTFRE
WGTGAGGYSVGHDRSSEPIRNWQEEYHDNEEISVVNFENRTWIKKYWADY
GCPVNCMKISYLRYGPYKGSISDAPDYELQAYMGTNLGIFEPEKIVYLSY
LVDELGLDGINTGNILGFAAELYQRGILTKEDLGFELNWGDEKAFAKLLH
LIVEKEGIGKILAEGTYRAALKISEIKGIDVTKYAVHVKGIAVGAHGIRS
ELDYTKDISYAVSVQGGDHTSTAALPAKGYTGELVEAFYDSAVICNFVTK
PGFEKIIEFGNALSGFNITPEQWLNEIGLRIIHLQRILLLLGGPDVYWDP
RKDDDNPPRFYEPLPSGPVKGKAPNREDIKAKVKQYYEEIGYDEHGIPKE
EVLEELGIGEAKREVKRIKKRLNL

Ligand information

• Ligand ID: PTE
• InChI: InChI=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
• InChIKey: PZGYSZZGRVZGLK-MAAILCHMSA-K
• SMILES:
  CACTVS 3.385: O.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 3.385: O.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 2.0.7: C(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 2.0.7: C([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
• Formula: C20 H29 Mg N10 O14 P2 S4 W
• Name: TUNGSTOPTERIN COFACTOR
• PDB chain: 6x1o Chain C Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6x1o An unprecedented function for a tungsten-containing oxidoreductase.
• Resolution: 2.094 Å
• Binding residue (original residue number in PDB): K77 S93 V94 L95 S96 H195 A196 A197 G198 Y199 D326 E328 D353 D358 G359 I360 H469 T470 Y489 D490 I494 C495 N496 F497
• Binding residue (residue number reindexed from 1): K77 S93 V94 L95 S96 H195 A196 A197 G198 Y199 D326 E328 D353 D358 G359 I360 H469 T470 Y489 D490 I494 C495 N496 F497
• Annotation score: 1

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:0046872 metal ion binding
• GO:0051536 iron-sulfur cluster binding
• GO:0051539 4 iron, 4 sulfur cluster binding

External links

• PDB: RCSB:6x1o, PDBe:6x1o, PDBj:6x1o
• PDBsum: 6x1o
• PubMed: 36269456
• UniProt: I6V2C3