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Structure of PDB 4nal Chain A Binding Site BS01

Receptor Information
>4nal Chain A (length=213) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKSVSVILLAGGPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFF
RDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARP
LVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTTLWEMQTP
QVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTT
PDDLLLAERILSE
Ligand information
Ligand IDH70
InChIInChI=1S/C10H4Br3Cl2NO/c11-6-7(12)10(13)16-8(6)4-1-3(14)2-5(15)9(4)17/h1-2,16-17H
InChIKeyKMUJMUQZYHMNDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br
OpenEye OEToolkits 1.6.1c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl
CACTVS 3.352Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br
FormulaC10 H4 Br3 Cl2 N O
Name2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL;
TRIBROMODICHLOROPSEUDILIN
ChEMBLCHEMBL1738810
DrugBank
ZINCZINC000066156754
PDB chain4nal Chain A Residue 401 [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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PDB4nal Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V161 Q238 V239 S264 I265 V266
Binding residue
(residue number reindexed from 1)		V78 Q151 V152 S177 I178 V179
Annotation score1
Binding affinityMOAD: ic50=2.2uM
PDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4nal, PDBe:4nal, PDBj:4nal
PDBsum4nal
PubMed24446431
UniProtP69834|ISPD_ARATH 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (Gene Name=ISPD)

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