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Structure of PDB 5zcu Chain C Binding Site BS01

Receptor Information
>5zcu Chain C (length=162) Species: 4530 (Oryza sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRRFHRHEPRDHQCSSAVAKHIKAPVHLVWSLVRRFDQPQLFKPFVSRCE
MKGNIEIGSVREVNVKSGLPATRSTERLELLDDNEHILSVRFVGGDHRLK
NYSSILTVHPEVIDGRPGTLVIESFVVDVPEGNTKDETCYFVEALLKCNL
KSLAEVSERLVV
Ligand information
Ligand IDPYV
InChIInChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
InChIKeyGJSDYQXOSHKOGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCc3ccccn3
CACTVS 3.370Brc1ccc(c2ccccc12)[S](=O)(=O)NCc3ccccn3
FormulaC16 H13 Br N2 O2 S
Name4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide;
Pyrabactin
ChEMBLCHEMBL1235543
DrugBank
ZINCZINC000000864555
PDB chain5zcu Chain C Residue 301 [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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PDB5zcu Structural determinants for pyrabactin recognition in ABA receptors in Oryza sativa.
Resolution2.413 Å
Binding residue
(original residue number in PDB)		K76 F78 S107 E109 F125 H130 L132 Y135 L178 N182
Binding residue
(residue number reindexed from 1)		K43 F45 S74 E76 F92 H97 L99 Y102 L145 N149
Annotation score1
Binding affinityMOAD: ic50=2160nM
PDBbind-CN: -logKd/Ki=5.67,IC50=2160nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5zcu, PDBe:5zcu, PDBj:5zcu
PDBsum5zcu
PubMed30941543
UniProtQ6EN42|PYL3_ORYSJ Abscisic acid receptor PYL3 (Gene Name=PYL3)

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