Structure of PDB 7plm Chain B Binding Site BS04

Receptor Information
>7plm Chain B (length=1177) Species: 873 (Desulfocurvibacter africanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKKMMTTDGNTATAHVAYAMSEVAAIYPITPSSTMGEEADDWAAQGRKNI
FGQTLTIREMQSEAGAAGAVHGALAAGALTTTFTASQGLLLMIPNMYKIS
GELLPGVFHVTARAIAAHALSIFGDHQDIYAARQTGFAMLASSSVQEAHD
MALVAHLAAIESNVPFMHFFDGFRTSHEIQKIEVLDYADMASLVNQKALA
EFRAKSMNPEHPHVRGTAQNPDIYFQGREAANPYYLKVPGIVAEYMQKVA
SLTGRSYKLFDYVGAPDAERVIVSMGSSCETIEEVINHLAAKGEKIGLIK
VRLYRPFVSEAFFAALPASAKVITVLDRTKEPGAPGDPLYLDVCSAFVER
GEAMPKILAGRYGLGSKEFSPAMVKSVYDNMSGAKKNHFTVGIEDDVTGT
SLPVDNAFADTTPKGTIQCQFWGLGADGTVGANKQAIKIIGDNTDLFAQG
YFSYDSKKSGGITISHLRFGEKPIQSTYLVNRADYVACHNPAYVGIYDIL
EGIKDGGTFVLNSPWSSLEDMDKHLPSGIKRTIANKKLKFYNIDAVKIAT
DVGRINMIMQTAFFKLAGVLAVDLLKKSIHKAIVKMNTDAVDQAVTSLQE
FKYPDSWKDANEFFKNVVKPILTQQGDKLPVSAFEADGRFPLGTSQFEKR
GVAINVPQWVPENCIQCNQCAFVCPHSAILPVLAKEEELNFTALEAKGKE
LKGYKFRIQINTLDCMGCGNCADICPPKEKALVMQPLDTQRDAQVPNLEY
AARIPVKSEVLPRDSLKGSQFQEPLMEFSGACSGCGETPYVRVITQLFGE
RMFIANATGCSSIWGASAPSMPYKTNRLGQGPAWGNSLFEDAAEYGFGMN
MSMFARRTHLADLAAKALESGDVKEALQGWLAGKNDPIKSKEYGDKLKKL
LAGQKDGLLGQIAAMSDLYTKKSVWIFGGDGWAYDIGYGGLDHVLASGED
VNVFVMDTEVYSNTGGQSSKATPTGAVAKFAAAGKRTGKKDLARMVMTYG
YVYVATVSMGYSKQQFLKVLKEAESFPGPSLVIAYATCINQGLRKGMGKS
QDVMNTAVKSGYWPLFRYDPRNPFQLDSKAPDGSVEEFLMAQNRFAVLDR
SFPEDAKRLRAQVAHELDVRFKELEHMAATGSVDFGEGAEFCTRDDTPMM
ARPDSGEACDQNRAGTSEQQGDLSKRT
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 chain7plm Chain B Residue 1304 [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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PDB7plm Oxygen-Sensitive Metalloprotein Structure Determination by Cryo-Electron Microscopy.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y28 P29 I30 E64 E817 T838 G839 C840 F869 G962 D963 G964 V993 Y994 S995 N996 T997
Binding residue
(residue number reindexed from 1)		Y27 P28 I29 E63 E787 T808 G809 C810 F839 G929 D930 G931 V960 Y961 S962 N963 T964
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.7.1: pyruvate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0016903 oxidoreductase activity, acting on the aldehyde or oxo group of donors
GO:0019164 pyruvate synthase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006086 acetyl-CoA biosynthetic process from pyruvate
GO:0006979 response to oxidative stress
GO:0022900 electron transport chain
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7plm, PDBe:7plm, PDBj:7plm
PDBsum7plm
PubMed35327633
UniProtP94692|PFOR_DESAF Pyruvate:ferredoxin oxidoreductase (Gene Name=por)

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