Structure of PDB 3c6n Chain B Binding Site BS02

Receptor Information
>3c6n Chain B (length=567) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEEVLEHVFSFIQLDKDRNSVSLVCKSWYEIERWCRRKVFIGNCYAVSPA
TVIRRFPKVRSVELKGKPHFADFNLVPDGWGGYVYPWIEAMSSSYTWLEE
IRLKRMVVTDDCLELIAKSFKNFKVLVLSSCEGFSTDGLAAIAATCRNLK
ELDLRESDVDDVSGHWLSHFPDTYTSLVSLNISCLASEVSFSALERLVTR
CPNLKSLKLNRAVPLEKLATLLQRAPQLEELGTGGYTAEVRPDVYSGLSV
ALSGCKELRCLSGFWDAVPAYLPAVYSVCSRLTTLNLSYATVQSYDLVKL
LCQCPKLQRLWVLDYIEDAGLEVLASTCKDLRELRVFPSEPFVMEPNVAL
TEQGLVSVSMGCPKLESVLYFCRQMTNAALITIARNRPNMTRFRLCIIEP
KAPDYLTLEPLDIGFGAIVEHCKDLRRLSLSGLLTDKVFEYIGTYAKKME
MLSVAFAGDSDLGMHHVLSGCDSLRKLEIRDCPFGDKALLANASKLETMR
SLWMSSCSVSFGACKLLGQKMPKLNVEVIDERGAPDSRPESCPVERVFIY
RTVAGPRFDMPGFVWNM
Ligand information
Ligand ID2S8
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyAWVCKFLATUTBCX-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.341CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
ACDLabs 10.04O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2)C(=O)O
FormulaC21 H30 N2 O4
Name(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
ChEMBL
DrugBankDB06982
ZINCZINC000053683754
PDB chain3c6n Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c6n Small-molecule agonists and antagonists of F-box protein-substrate interactions in auxin perception and signaling.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D81 F82 R403 L404 C405 S438 L439 S462 V463 A464
Binding residue
(residue number reindexed from 1)		D72 F73 R394 L395 C396 S429 L430 S453 V454 A455
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000822 inositol hexakisphosphate binding
GO:0004842 ubiquitin-protein transferase activity
GO:0005515 protein binding
GO:0010011 auxin binding
GO:0038198 auxin receptor activity
Biological Process
GO:0006952 defense response
GO:0009733 response to auxin
GO:0009734 auxin-activated signaling pathway
GO:0009873 ethylene-activated signaling pathway
GO:0010152 pollen maturation
GO:0010311 lateral root formation
GO:0016036 cellular response to phosphate starvation
GO:0016567 protein ubiquitination
GO:0048443 stamen development
Cellular Component
GO:0005634 nucleus
GO:0019005 SCF ubiquitin ligase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3c6n, PDBe:3c6n, PDBj:3c6n
PDBsum3c6n
PubMed18391211
UniProtQ570C0|TIR1_ARATH Protein TRANSPORT INHIBITOR RESPONSE 1 (Gene Name=TIR1)

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