Structure of PDB 6deo Chain A Binding Site BS04

Receptor Information
>6deo Chain A (length=593) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDKFK
FVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMDGV
PLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRINE
AFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSEFTSEAIKRAAN
ILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGAFDQR
DPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAPEAKL
AASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIPLVDSIENR
PEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQTYNKEVIVT
TGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQVAKPDAIV
IDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQWQSLFYEHR
YSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDATEPVLLEVI
VEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGKY
Ligand information
Ligand IDH4V
InChIInChI=1S/C14H13IN4O6S/c1-24-11-7-10(15)16-13(17-11)18-14(21)19-26(22,23)9-6-4-3-5-8(9)12(20)25-2/h3-7H,1-2H3,(H2,16,17,18,19,21)
InChIKeyBVAUTKRGQQEKQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2
OpenEye OEToolkits 2.0.6COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I
ACDLabs 12.01Ic1cc(nc(n1)NC(=O)NS(=O)(c2ccccc2C(OC)=O)=O)OC
FormulaC14 H13 I N4 O6 S
Namemethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
ChEMBLCHEMBL2312867
DrugBank
ZINCZINC000095595329
PDB chain6deo Chain A Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6deo Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Resolution1.971 Å
Binding residue
(original residue number in PDB)
M350 D375 R376 M578 W582
Binding residue
(residue number reindexed from 1)
M260 D285 R286 M488 W492
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0000463 maturation of LSU-rRNA from tricistronic rRNA transcript (SSU-rRNA, 5.8S rRNA, LSU-rRNA)
GO:0006412 translation
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0030150 protein import into mitochondrial matrix
Cellular Component
GO:0005948 acetolactate synthase complex

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component
External links
PDB RCSB:6deo, PDBe:6deo, PDBj:6deo
PDBsum6deo
PubMed30249642
UniProtA0A1D8PJF9

[Back to BioLiP]