Structure of PDB 7vka Chain A Binding Site BS02

Receptor Information
>7vka Chain A (length=595) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDESLAEKNKNKLQFIEDVTTNADDVQRRVLEEILSRNADVEYLKRHGLE
GRTDRETFKHIMPVVTYEDIQPEINRIANGDKSQVLCSNPISEFLTSSGT
SGGERKLMPTIEEELDRRSLLYSLLMPVMDQFVPGLDKGKGMYFLFIKSE
SKTPGGLPARPVLTSYYKSSHFKNRPYDPYTNYTSPNQTILCSDSYQSMY
SQMLCGLCQHKEVLRVGAVFASGFIRAIKFLEKHWPELARDIRTGTLSSE
ITDSSVREAVGEILKPDPKLADFVESECRKTSWQGIITRLWPNTKYVDVI
VTGTMSQYIPTLDYYSNGLPLVCTMYASSECYFGVNLRPLCKPSEVSYTL
IPNMAYFEFLPVHRNSGVTSSISLPKALKEQQELVDLVDVKLGQEYELVV
TTYAGLYRYRVGDVLSVAGFKNNAPQFSFICRKNVVLSIDSDKTDEVELQ
NAVKNAVTHLVPFDASLSEYTSYADTSSIPGHYVLFWELCLNGNTPIPPS
VFEDCCLTIEESLNSVYRQGRVSDKSIGPLEIKMVESGTFDKLMDYAISL
GASINQYKTPRCVKFAPIIELLNSRVVDSYFSPKCPKWSPGHKQW
Ligand information
Ligand ID7IS
InChIInChI=1S/C18H12ClF3N4O/c19-15-8-9-16(26-25-15)23-13-4-6-14(7-5-13)24-17(27)11-2-1-3-12(10-11)18(20,21)22/h1-10H,(H,23,26)(H,24,27)
InChIKeyJJDWUVWXLMWVFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)Nc2ccc(cc2)Nc3ccc(nn3)Cl
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)Nc2ccc(Nc3ccc(Cl)nn3)cc2
FormulaC18 H12 Cl F3 N4 O
NameN-[4-[(6-chloranylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain7vka Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7vka Chemical genetic screening identifies nalacin as an inhibitor of GH3 amido synthetase for auxin conjugation.
Resolution2.401 Å
Binding residue
(original residue number in PDB)		Y134 Y178 Y195 I312 M337 A339 S340
Binding residue
(residue number reindexed from 1)		Y122 Y166 Y183 I300 M325 A327 S328
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.-
Gene Ontology
Molecular Function
GO:0010279 indole-3-acetic acid amido synthetase activity
GO:0016874 ligase activity
Biological Process
GO:0009733 response to auxin
GO:0009734 auxin-activated signaling pathway
GO:0009826 unidimensional cell growth
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7vka, PDBe:7vka, PDBj:7vka
PDBsum7vka
PubMed36454752
UniProtQ9LSQ4|GH36_ARATH Indole-3-acetic acid-amido synthetase GH3.6 (Gene Name=GH3.6)

[Back to BioLiP]