Structure of PDB 5mrm Chain A Binding Site BS01

Receptor Information
>5mrm Chain A (length=211) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKSVSVILLAPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRD
IFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLV
NTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTKTLWEMQTPQ
VIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTP
DDLLLAERILS
Ligand information
Ligand IDQ9T
InChIInChI=1S/C10H4Br2F3NO2/c11-4-1-5(9(17)6(12)2-4)7-3-8(16-18-7)10(13,14)15/h1-3,17H
InChIKeyUPPPIWMLZRPTQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1c(Br)cc(Br)cc1c2onc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(cc(c(c1c2cc(no2)C(F)(F)F)O)Br)Br
FormulaC10 H4 Br2 F3 N O2
Name2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
ChEMBL
DrugBank
ZINCZINC000012428294
PDB chain5mrm 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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PDB5mrm Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q158 V161 I177 A203 Q238 V239 L245 S264 V266
Binding residue
(residue number reindexed from 1)		Q73 V76 I92 A118 Q150 V151 L157 S176 V178
Annotation score1
Binding affinityMOAD: ic50=9.3uM
PDBbind-CN: -logKd/Ki=5.03,Kd=9.3uM
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:5mrm, PDBe:5mrm, PDBj:5mrm
PDBsum5mrm
PubMed28686408
UniProtP69834|ISPD_ARATH 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (Gene Name=ISPD)

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