Structure of PDB 2yc3 Chain A Binding Site BS01

Receptor Information
>2yc3 Chain A (length=219) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKSVSVILLAGGQGPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDP
FFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSA
RPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTL
WEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYT
NIKVTTPDDLLLAERILSE
Ligand information
Ligand IDMW5
InChIInChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)
InChIKeyMQEBPOLOTAZMKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2=C(N=C3NC=NN3C2=O)Cl
CACTVS 3.370ClC1=C(Cc2ccccc2)C(=O)N3N=CNC3=N1
ACDLabs 12.01ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3
FormulaC12 H9 Cl N4 O
Name6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
ChEMBL
DrugBank
ZINCZINC000103550359
PDB chain2yc3 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yc3 Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I177 A203 Q238 V239 I240 D262 V263 I265 V266
Binding residue
(residue number reindexed from 1)		I96 A122 Q157 V158 I159 D181 V182 I184 V185
Annotation score1
Binding affinityMOAD: ic50=0.14uM
PDBbind-CN: -logKd/Ki=6.85,IC50=0.14uM
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:2yc3, PDBe:2yc3, PDBj:2yc3
PDBsum2yc3
PubMed21766403
UniProtP69834|ISPD_ARATH 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (Gene Name=ISPD)

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