Structure of PDB 5zht Chain A Binding Site BS01

Receptor Information

>5zht Chain A (length=265) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AKLLQILNVRVVGSGERVVVLSHGFGTDQSAWSRVLPYLTRDHRVVLYDL
VCAGSVNPDHFDFRRYDNLDAYVDDLLAILDALRIPRCAFVGHSVSAMIG
ILASIRRPDLFAKLVLIGASPRFLNDSDYHGGFELEEIQQVFDAMGANYS
AWATGYAPLAVGADVPAAVQEFSRTLFNMRPDISLHVCQTVFKTDLRGVL
GMVRAPCVVVQTTRDVSVPASVAAYLKAHLGGRTTVEFLQTEGHLPHLSA
PSLLAQVLRRALARY

Ligand information

Ligand ID

9GU

InChI

InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2

InChIKey

HHQYTTYRIFYYCO-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3
CACTVS 3.385	FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
ACDLabs 12.01	C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3

Formula

C14 H14 F3 N5 O

Name

(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone

ChEMBL

DrugBank

ZINC

PDB chain

5zht Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5zht Triazole Ureas Covalently Bind to Strigolactone Receptor and Antagonize Strigolactone Responses.
Resolution	1.532 Å
Binding residue (original residue number in PDB)	F78 S147 V148 F176 V194 W205 Y209 F245 S270
Binding residue (residue number reindexed from 1)	F25 S94 V95 F123 V141 W152 Y156 F192 S217
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.-.-

External links

PDB	RCSB:5zht, PDBe:5zht, PDBj:5zht
PDBsum	5zht
PubMed	30391752
UniProt	Q10QA5\|D14_ORYSJ Strigolactone esterase D14 (Gene Name=D14)

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