Structure of PDB 1b4n Chain A Binding Site BS04

Receptor Information

>1b4n Chain A (length=611) Species: 2261 (Pyrococcus furiosus)

MYGWWGRILRVNLTTGEVKVQEYPEEVAKKFIGGRGLAAWILWNEARGVE
PLSPENKLIFAAGPFNGLPTPSGGKLVVAAKSPLTGGYGDGNLGTMASVH
LRRAGYDALVVEGKAKKPVYIYIEDDNVSILSAEGLWGKTTFETERELKE
IHGKNVGVLTIGPAGENLVKYAVVISQEGRAAGRPGMGAVMGSKKLKAVV
IRGTKEIPVADKEELKKLSQEAYNEILNSPGYPFWKRQGTMAAVEWCNTN
YALPTRNFSDGYFEFARSIDGYTMEGMKVQQRGCPYCNMPCGNVVLDAEG
QESELDYENVALLGSNLGIGKLNEVSVLNRIADEMGMDTISLGVSIAHVM
EAVERGILKEGPTFGDFKGAKQLALDIAYRKGELGNLAAEGVKAMAEKLG
THDFAMHVKGLEVSGYNCYIYPAMALAYGTSAIGAHHKEAWVIAWEIGTA
PIEYKISYDPIKAQKVVELQRLRGGLFEMLTACRLPWVEVGLSLDYYPKL
LKAITGVTYTWDDLYKAADRVYSLIRAYWVREFNGKWDRKMDYPPKRWFT
EGLKSGPHKGEHLDEKKYDELLSEYYRIRGWDERGIPKKETLKELDLDFV
IPELEKVTNLE

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: 1b4n Chain A Residue 623

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1b4n Formaldehyde ferredoxin oxidoreductase from Pyrococcus furiosus: the 1.85 A resolution crystal structure and its mechanistic implications.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): K75 G91 N92 L93 G94 R180 A181 A182 G183 R184 D306 E308 N309 D333 M337 D338 T339 H436 H437 K438 F485 E486 A490 C491 R492 L493
• Binding residue (residue number reindexed from 1): K75 G91 N92 L93 G94 R180 A181 A182 G183 R184 D306 E308 N309 D333 M337 D338 T339 H436 H437 K438 F477 E478 A482 C483 R484 L485
• 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:0033726 aldehyde ferredoxin oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0051536 iron-sulfur cluster binding
• GO:0051539 4 iron, 4 sulfur cluster binding

External links

• PDB: RCSB:1b4n, PDBe:1b4n, PDBj:1b4n
• PDBsum: 1b4n
• PubMed: 10024458
• UniProt: Q8U1K3