Structure of PDB 9j6i Chain B Binding Site BS01

Receptor Information
>9j6i Chain B (length=169) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYK
HFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFS
ITGGEHRLRNYKSVTTVHRFEKRIWTVVLESYVVDVPEGNSEEDTRLFAD
TVIRLNLQKLASITEAMNR
Ligand information
Ligand IDH9X
InChIInChI=1S/C12H13Br2N3O6S/c13-7-1-3-9(4-2-7)24(22,23)15-12-10(16(18)19)5-8(14)6-11(12)17(20)21/h1-6,15,18-23H
InChIKeyNHTMTRVPPRZTCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1S(Nc2c(cc(cc2N(O)O)Br)N(O)O)(O)O)Br
CACTVS 3.385ON(O)c1cc(Br)cc(N(O)O)c1N[S](O)(O)c2ccc(Br)cc2
FormulaC12 H13 Br2 N3 O6 S
Name5-bromanyl-N2-[(4-bromophenyl)-bis(oxidanyl)-$l^4-sulfanyl]-N1,N1,N3,N3-tetrakis(oxidanyl)benzene-1,2,3-triamine
ChEMBL
DrugBank
ZINC
PDB chain9j6i Chain B Residue 201 [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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PDB9j6i Chemical control of plant water loss by stabilizing dimeric ABA receptor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F67 V89 R122 L123 Y126 F168 A169 V172 I173
Binding residue
(residue number reindexed from 1)		F52 V74 R107 L108 Y111 F148 A149 V152 I153
Annotation score1
External links
PDB RCSB:9j6i, PDBe:9j6i, PDBj:9j6i
PDBsum9j6i
PubMed
UniProtQ8VZS8|PYL1_ARATH Abscisic acid receptor PYL1 (Gene Name=PYL1)

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