BioLiP

Receptor Information

>6cio Chain C (length=1161) 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
VDRALEALEEIKYPASWADAVDEPEFIQKVLRPINALKGDELPVSTFTPD
GVFPVGTTKYEKRGIAVNIPQWQPENCIQCNQCSLVCPHAAIRPYLAKPA
DLAGAPETFVTKDAIGKEAAGLKFRIQVSPLDCTGCGNCADVCPAKVKAL
TMVPLEEVTAVEEANYNFAEQLPEVKVNFNPATVKGSQFRQPLLEFSGAC
AGCGETPYVKLVTQLFGDRMIIANATGCSSIWGGSAPACPYTVNRQGHGP
AWASSLFEDNAEFGYGMALAVAKRQDELATAISKALEAPVSAAFKAACEG
WLAGKDDADRSREYGDRIKALLPGEISQASGEVKDLLLDIDRQKDYLTKK
SIWIIGGDGWAYDIGYGGLDHVLASGANVNVLVLDTEVYSNTGGQSSKAT
QTGAVARFAAGGKFTKKKDLGLMAMSYGYVYVASVAMGASHSQLMKALIE
AEKYDGPSLIIAYAPCINHGINMTYSQREAKKAVEAGYWPLYRYNPQLAQ
EGKNPFILDYKTPTASFRDFLMGEIRYTSLKKQFPEKAEQLFAKAEADAK
ARLEQYKKLAE

Ligand ID

TDL

InChI

InChI=1S/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m1/s1

InChIKey

TVDSMGSBVYONNB-OAHLLOKOSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.5	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(C(=O)O)O)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.5	Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](C)(C(=O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.385	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)C(O)=O)c(N)n1
CACTVS 3.385	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)C(O)=O)c(N)n1
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(C(=O)O)C

Formula

C15 H23 N4 O10 P2 S

Name

3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM;
2-LACTYLTHIAMIN DIPHOSPHATE

PDB chain

6cio Chain C Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6cio Binding site for coenzyme A revealed in the structure of pyruvate:ferredoxin oxidoreductase fromMoorella thermoacetica.
Resolution	3.003 Å
Binding residue (original residue number in PDB)	P27 I28 T29 E62 R112 E814 T835 G836 C837 F866 G966 D967 G968 V997 S999 N1000 T1001
Binding residue (residue number reindexed from 1)	P26 I27 T28 E61 R111 E805 T826 G827 C828 F857 G957 D958 G959 V988 S990 N991 T992
Annotation score	1

Catalytic site (original residue number in PDB)	T29 E62 R112 N1000
Catalytic site (residue number reindexed from 1)	T28 E61 R111 N991
Enzyme Commision number	1.2.7.1: pyruvate synthase.

	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

PDB	RCSB:6cio, PDBe:6cio, PDBj:6cio
PDBsum	6cio
PubMed	29581263
UniProt	Q2RMD6\|PFOR_MOOTA Pyruvate:ferredoxin oxidoreductase (Gene Name=Moth_0064)

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Structure of PDB 6cio Chain C Binding Site BS04