BioLiP

Receptor Information

>1kek Chain B (length=1231) 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
DVGLGGRINMIMQTAFFKLAGVLPFEKAVDLLKKSIHKAYGKKGEKIVKM
NTDAVDQAVTSLQEFKYPDSWKDAPAETKAEPMTNEFFKNVVKPILTQQG
DKLPVSAFEADGRFPLGTSQFEKRGVAINVPQWVPENCIQCNQCAFVCPH
SAILPVLAKEEELVGAPANFTALEAKGKELKGYKFRIQINTLDCMGCGNC
ADICPPKEKALVMQPLDTQRDAQVPNLEYAARIPVKSEVLPRDSLKGSQF
QEPLMEFSGACSGCGETPYVRVITQLFGERMFIANATGCSSIWGASAPSM
PYKTNRLGQGPAWGNSLFEDAAEYGFGMNMSMFARRTHLADLAAKALESD
ASGDVKEALQGWLAGKNDPIKSKEYGDKLKKLLAGQKDGLLGQIAAMSDL
YTKKSVWIFGGDGWAYDIGYGGLDHVLASGEDVNVFVMDTEVYSNTGGQS
SKATPTGAVAKFAAAGKRTGKKDLARMVMTYGYVYVATVSMGYSKQQFLK
VLKEAESFPGPSLVIAYATCINQGLRKGMGKSQDVMNTAVKSGYWPLFRY
DPRLAAQGKNPFQLDSKAPDGSVEEFLMAQNRFAVLDRSFPEDAKRLRAQ
VAHELDVRFKELEHMAATNIFESFAPAGGKADGSVDFGEGAEFCTRDDTP
MMARPDSGEACDQNRAGTSEQQGDLSKRTKK

Ligand ID

HTL

InChI

InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

InChIKey

GYRGKLZCJRVYRV-UHFFFAOYSA-O

SMILES

Software	SMILES
ACDLabs 10.04	O=C(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)C
OpenEye OEToolkits 1.5.0	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341	CC(=O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
CACTVS 3.341	CC(=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O)O

Formula

C14 H21 N4 O8 P2 S

Name

2-ACETYL-THIAMINE DIPHOSPHATE;
2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)THIAZO LIUM INNER SALT P,P'-DIOXIDE

PDB chain

1kek Chain B Residue 3236 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1kek Crystal structure of the free radical intermediate of pyruvate:ferredoxin oxidoreductase.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	I30 E64 Q88 R114 E817 T838 G839 C840 F869 G962 D963 G964 V993 Y994 S995 N996 T997
Binding residue (residue number reindexed from 1)	I29 E63 Q87 R113 E816 T837 G838 C839 F868 G961 D962 G963 V992 Y993 S994 N995 T996
Annotation score	1

Catalytic site (original residue number in PDB)	T31 E64 R114 N996
Catalytic site (residue number reindexed from 1)	T30 E63 R113 N995
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

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:1kek, PDBe:1kek, PDBj:1kek
PDBsum	1kek
PubMed	11752578
UniProt	P94692\|PFOR_DESAF Pyruvate:ferredoxin oxidoreductase (Gene Name=por)

[Back to BioLiP]

Structure of PDB 1kek Chain B Binding Site BS06