Structure of PDB 6cin Chain A Binding Site BS04

Receptor Information
>6cin Chain A (length=1163) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKQTLDGNTAAAHVAYAMSEVATIYPITPSSPMAEIADEWAAHGRKNIFG
KTLQVAEMQSEAGAAGAVHGSLAAGALTTTFTASQGLLLMIPNMYKIAGE
LLPCVFHVAARALSTHALSIFGDHADVMAARQTGFAMLSSASVQEVMDLA
LVAHLATLKARVPFVHFFDGFRTSHEVQKIDVIEYEDMAKLVDWDAIRAF
RQRALNPEHPHQRGTAQNPDIYFQSREAANPYYLATPGIVAQVMEQVAGL
TGRHYHLFDYAGAPDAERVIVSMGSSCEVIEETVNYLVEKGEKVGLIKVR
LFRPFSAEHFLKVLPASVKRIAVLDRTKEPGSLGEPLYEDVQTVLAEHGK
NILVVGGRYGLGSKEFNPSMVKAVFDNLAATTPKNKFTVGITDDVTHTSL
EIKEHIDTSPKGTFRCKFFGLGSDGTVGANKNSIKIIGDHTDMYAQGYFV
YDSKKSGGVTISHLRFGKQPIQSAYLIDQADLIACHNPSYVGRYNLLEGI
KPGGIFLLNSTWSAEEMDSRLPADMKRTIATKKLKFYNIDAVKIAQEIGL
GSRINVIMQTAFFKIANVIPVDEAIKYIKDSIVKTYGKKGDKILNMNFAA
VDRALEALEEIKYPASWADAVDEAAATVTEEPEFIQKVLRPINALKGDEL
PVSTFTPDGVFPVGTTKYEKRGIAVNIPQWQPENCIQCNQCSLVCPHAAI
RPYLAKPADLAGAPETFVTKDAIGKEAAGLKFRIQVSPLDCTGCGNCADV
CPAKVKALTMVPLEEVTAVEEANYNFAEQLPEVKVNFNPATVKGSQFRQP
LLEFSGACAGCGETPYVKLVTQLFGDRMIIANATGCSSIWGGSAPACPYT
VNRQGHGPAWASSLFEDNAEFGYGMALAVAKRQDELATAISKALEAPVSA
AFKAACEGWLAGKDDADRSREYGDRIKALLPGEISQASGEVKDLLLDIDR
QKDYLTKKSIWIIGGDGWAYDIGYGGLDHVLASGANVNVLVLDTEVYSNT
GGQSSKATQTGAVARFAAGGKFTKKKDLGLMAMSYGYVYVASVAMGASHS
QLMKALIEAEKYDGPSLIIAYAPCINHGINMTYSQREAKKAVEAGYWPLY
RYNPQLAQEGKNPFILDYKTPTASFRDFLMGEIRYTSLKAEQLFAKAEAD
AKARLEQYKKLAE
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 chain6cin Chain A Residue 1204 [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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PDB6cin Binding site for coenzyme A revealed in the structure of pyruvate:ferredoxin oxidoreductase fromMoorella thermoacetica.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P27 I28 E62 E814 T835 G836 C837 F866 G966 D967 G968 V997 S999 N1000 T1001
Binding residue
(residue number reindexed from 1)		P26 I27 E61 E813 T834 G835 C836 F865 G965 D966 G967 V996 S998 N999 T1000
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T29 E62 R112 N1000
Catalytic site (residue number reindexed from 1) T28 E61 R111 N999
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6cin, PDBe:6cin, PDBj:6cin
PDBsum6cin
PubMed29581263
UniProtQ2RMD6|PFOR_MOOTA Pyruvate:ferredoxin oxidoreductase (Gene Name=Moth_0064)

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