Structure of PDB 1b25 Chain D Binding Site BS02

Receptor Information
>1b25 Chain D (length=611) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYGWWGRILRVNLTTGEVKVQEYPEEVAKKFIGGRGLAAWILWNEARGVE
PLSPENKLIFAAGPFNGLPTPSGGKLVVAAKSPLTGGYGDGNLGTMASVH
LRRAGYDALVVEGKAKKPVYIYIEDDNVSILSAEGLWGKTTFETERELKE
IHGKNVGVLTIGPAGENLVKYAVVISQEGRAAGRPGMGAVMGSKKLKAVV
IRGTKEIPVADKEELKKLSQEAYNEILNSPGYPFWKRQGTMAAVEWCNTN
YALPTRNFSDGYFEFARSIDGYTMEGMKVQQRGCPYCNMPCGNVVLDAEG
QESELDYENVALLGSNLGIGKLNEVSVLNRIADEMGMDTISLGVSIAHVM
EAVERGILKEGPTFGDFKGAKQLALDIAYRKGELGNLAAEGVKAMAEKLG
THDFAMHVKGLEVSGYNCYIYPAMALAYGTSAIGAHHKEAWVIAWEIGTA
PIEYKISYDPIKAQKVVELQRLRGGLFEMLTACRLPWVEVGLSLDYYPKL
LKAITGVTYTWDDLYKAADRVYSLIRAYWVREFNGKWDRKMDYPPKRWFT
EGLKSGPHKGEHLDEKKYDELLSEYYRIRGWDERGIPKKETLKELDLDFV
IPELEKVTNLE
Ligand information
Ligand IDPTT
InChIInChI=1S/C11H16N5O6PS2.C10H14N5O6PS2.Mg.H2O.W/c1-20-9-5-8(15-11(12)16-9)14-10-4(13-5)7(25)6(24)3(22-10)2-21-23(17,18)19;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;;;/h3-4,10,13,24-25H,2H2,1H3,(H2,17,18,19)(H3,12,14,15,16);2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;/q;;+2;;+5/p-7/t3-,4+,10-;2-,3+,9-;;;/m11.../s1
InChIKeyOMJGSXGVFAOTGU-BYZPVVMBSA-G
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5COc1c2c(nc(n1)N)N[C@H]3[C@@H](N2)C4=C5[C@H](O3)COP(=O)(O[Mg]OP(=O)(OC[C@@H]6C7=C([C@H]8[C@@H](O6)NC9=C(N8)C(=O)NC(=N9)N)S[W](S5)(S7)(S4)O)O)O
ACDLabs 10.04O=P7(O)OCC2OC8Nc9nc(nc(OC)c9NC8C=1S[W]3(SC=12)(SC4=C(S3)C(OC5NC=6N=C(N)NC(=O)C=6NC45)COP(=O)(O)O[Mg]O7)O)N
OpenEye OEToolkits 1.7.5COc1c2c(nc(n1)N)NC3C(N2)C4=C5C(O3)COP(=O)(O[Mg]OP(=O)(OCC6C7=C(C8C(O6)NC9=C(N8)C(=O)NC(=N9)N)S[W](S5)(S7)(S4)O)O)O
CACTVS 3.385COc1nc(N)nc2N[CH]3O[CH]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[CH]6C8=C5S[W]9(O)(SC4=C(S9)[CH]3Nc12)S8)C(=O)NC(=N7)N
CACTVS 3.385COc1nc(N)nc2N[C@@H]3O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(O)(SC4=C(S9)[C@@H]3Nc12)S8)C(=O)NC(=N7)N
FormulaC21 H25 Mg N10 O13 P2 S4 W
NameTUNGSTOPTERIN
ChEMBL
DrugBank
ZINC
PDB chain1b25 Chain D Residue 803 [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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PDB1b25 Formaldehyde ferredoxin oxidoreductase from Pyrococcus furiosus: the 1.85 A resolution crystal structure and its mechanistic implications.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		K75 G91 N92 L93 G94 G179 R180 A181 A182 G183 R184 T240 E304 D306 E308 N309 D333 D338 T339 I340 H436 H437 K438 E486 A490 C491 R492 L493
Binding residue
(residue number reindexed from 1)		K75 G91 N92 L93 G94 G179 R180 A181 A182 G183 R184 T240 E304 D306 E308 N309 D333 D338 T339 I340 H436 H437 K438 E478 A482 C483 R484 L485
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:1b25, PDBe:1b25, PDBj:1b25
PDBsum1b25
PubMed10024458
UniProtQ8U1K3

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