Structure of PDB 6cin Chain D Binding Site BS01

Receptor Information
>6cin Chain D (length=1157) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQTLDGNTAAAHVAYAMSEVATIYPITPSSPMAEIADEWAAHGRKNIFGK
TLQVAEMQSEAGAAGAVHGSLAAGALTTTFTASQGLLLMIPNMYKIAGEL
LPCVFHVAARALSTHALSIFGDHADVMAARQTGFAMLSSASVQEVMDLAL
VAHLATLKARVPFVHFFDGFRTSHEVQKIDVIEYEDMAKLVDWDAIRAFR
QRALNPEHPHQRGTAQNPDIYFQSREAANPYYLATPGIVAQVMEQVAGLT
GRHYHLFDYAGAPDAERVIVSMGSSCEVIEETVNYLVEKGEKVGLIKVRL
FRPFSAEHFLKVLPASVKRIAVLDRTKEPGSLGEPLYEDVQTVLAEHGKN
ILVVGGRYGLGSKEFNPSMVKAVFDNLAATTPKNKFTVGITDDVTHTSLE
IKEHIDTSPKGTFRCKFFGLGSDGTVGANKNSIKIIGDHTDMYAQGYFVY
DSKKSGGVTISHLRFGKQPIQSAYLIDQADLIACHNPSYVGRYNLLEGIK
PGGIFLLNSTWSAEEMDSRLPADMKRTIATKKLKFYNIDAVKIAQEIGLG
SRINVIMQTAFFKIANVIPVDEAIKYIKDSIVKTDKILNMNFAAVDRALE
ALEEIKYPASWADAVVTEEPEFIQKVLRPINALKGDELPVSTFTPDGVFP
VGTTKYEKRGIAVNIPQWQPENCIQCNQCSLVCPHAAIRPYLAKPADLAG
APETFVTKDAIGKEAAGLKFRIQVSPLDCTGCGNCADVCPAKVKALTMVP
LEEVTAVEEANYNFAEQLPEVKVNFNPATVKGSQFRQPLLEFSGACAGCG
ETPYVKLVTQLFGDRMIIANATGCSSIWGGSAPACPYTVNRQGHGPAWAS
SLFEDNAEFGYGMALAVAKRQDELATAISKALEAPVSAAFKAACEGWLAG
KDDADRSREYGDRIKALLPGEISQASGEVKDLLLDIDRQKDYLTKKSIWI
IGGDGWAYDIGYGGLDHVLASGANVNVLVLDTEVYSNTGGQSSKATQTGA
VARFAAGGKFTKKKDLGLMAMSYGYVYVASVAMGASHSQLMKALIEAEKY
DGPSLIIAYAPCINHGINMTYSQREAKKAVEAGYWPLYRYNPQLAQEGKN
PFILDYKTPTASFRDFLMGEIRYTSLKKQFPEKAEQLFAKAEADAKARLE
QYKKLAE
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6cin Chain D Residue 1201 [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)		W681 C686 I687 Q688 C689 N690 C692 C752 P753 A758
Binding residue
(residue number reindexed from 1)		W668 C673 I674 Q675 C676 N677 C679 C739 P740 A745
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T29 E62 R112 N1000
Catalytic site (residue number reindexed from 1) T27 E60 R110 N987
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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