Structure of PDB 5b47 Chain A Binding Site BS02

Receptor Information
>5b47 Chain A (length=627) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRIVWMIGGAQGLGVDTSANIFGNAVAKAGYYLFGNREYYSNIKGRHSYF
EVVISEKPIRSLSSYVNILASFDAETVFQHFTETKEYLIYNVEYENTTVD
LVKSMEPEMAEQVKEALSKERLGFTIKDVLEYLKRRGVKVIGFNYTELIK
KIADTFKVPMSVVERAKNMIAVGASYGLLGLKFDYLKDAISSTFKNELFI
KFNTMAAELGYNSVPNVYKLQEYKIEKQRIQVDGNTISAMGKLAGGLRFQ
SYYPITPASDESVYIEANQNLDMIVEGNELRKGGVVVVQAEDELAAINMA
VGAALTGVRSATATSGPGFSLMSEGISWAGMNEVPVVITYYMRGAPATGL
PTRSGQADLKFALNVGHGEFPRIVIASGDHVEIFWDAIWALNLAEKYQTP
VIHIIEKTLANAYSVFEEELITNRPYVIERGKIVKPTSDYFNRFEVTEDG
ISPRVFLGQASIFYTGDEHNEEGHITENSINRMKMYEKRNKKLETADKEI
PEEQRVNIVGDADIVLLTWGSPKGAILDAMEELSKDGIKTMMVQVKMFNP
YPKNLMKKILSGKSKIIAVENNYNAQGAEVLAEKTGIFATNYILKWTGRP
ITREEVIEGIKKILERDEKRVVLYGGA
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain5b47 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5b47 Crystal structures of archaeal 2-oxoacid:ferredoxin oxidoreductases from Sulfolobus tokodaii
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y254 P255 I256 E294 P318
Binding residue
(residue number reindexed from 1)		Y253 P254 I255 E293 P317
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.7.11: 2-oxoacid oxidoreductase (ferredoxin).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016903 oxidoreductase activity, acting on the aldehyde or oxo group of donors
GO:0018491 2-oxobutyrate synthase activity
GO:0019164 pyruvate synthase activity
GO:0047553 2-oxoglutarate synthase activity
Biological Process
GO:0006086 acetyl-CoA biosynthetic process from pyruvate
GO:0006979 response to oxidative stress

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5b47, PDBe:5b47, PDBj:5b47
PDBsum5b47
PubMed27619895
UniProtQ96XT2|OFOA2_SULTO 2-oxoacid:ferredoxin oxidoreductase 2, subunit alpha (Gene Name=ST2435)

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