Structure of PDB 4nan Chain A Binding Site BS01

Receptor Information
>4nan Chain A (length=208) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKSVSVILLAGPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRD
IFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLV
NTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLWEMQTPQVI
KPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDD
LLLAERIL
Ligand information
Ligand ID2JM
InChIInChI=1S/C10H5Br4NO/c11-5-3-1-2-4(9(5)16)8-6(12)7(13)10(14)15-8/h1-3,15-16H
InChIKeyICQYFNOAENEHOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc2c(c1cccc(Br)c1O)nc(Br)c2Br
CACTVS 3.385Oc1c(Br)cccc1c2[nH]c(Br)c(Br)c2Br
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Br)O)c2c(c(c([nH]2)Br)Br)Br
FormulaC10 H5 Br4 N O
Name2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
ChEMBL
DrugBank
ZINCZINC000095920665
PDB chain4nan Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nan Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V161 V204 Q238 I265
Binding residue
(residue number reindexed from 1)		V76 V119 Q148 I175
Annotation score1
Binding affinityMOAD: ic50=19uM
PDBbind-CN: -logKd/Ki=4.72,IC50=19uM
Enzymatic activity
Enzyme Commision number 2.7.7.60: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0050518 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase activity
GO:0070567 cytidylyltransferase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4nan, PDBe:4nan, PDBj:4nan
PDBsum4nan
PubMed24446431
UniProtP69834|ISPD_ARATH 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (Gene Name=ISPD)

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