Structure of PDB 4eq4 Chain A Binding Site BS01

Receptor Information
>4eq4 Chain A (length=545) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NETFEKQLKDLTSNVKSIQDNLLEEIITPNTKTEYLQRFLIDRFDKELFK
KNVPIVSYEDIKPYLDRVVNGESSDVISARTITGFLLSSGTSGGAQKMMP
WNNKYLDNLTFIYDLRMQVITKHVKGVEEGKGMMFLFTKQESMTPSGLPA
RVATSSYFKSDYFKNRPSNWYYSYTSPDEVILCPNNTESLYCHLLCGLVQ
RDEVVRTGSIFASVMVRAIEVLKNSWEELCSNIRSGHLSNWVTDLGCQNS
VSLVLGGPRPELADTIEEICNQNSWKGIVKRLWPNTKYIETVVTGSMGQY
VPMLNYYCNDLPLVSTTYGSSETTFGINLDPLCKPEDVSYTFMPNMSYFE
FIPMDGGDKNDVVDLEDVKLGCTYEPVVTNFAGLYRMRVGDIVLVTGFYN
NAPQFKFVRRENVVLSIDSDKTNEEDLFKAVSQAKLVLESSGDFTSYADT
STFPGHYVVYLEVELDEEALSTCCLVMEESLDNVYKRCRFKDGSIGPLEI
RVVRQGTFDSLMDFFISQYKTPRCIKSGKALQVLETCVVAKFFSI
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4eq4 Chain A Residue 602 [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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PDB4eq4 Structural basis for prereceptor modulation of plant hormones by GH3 proteins.
Resolution2.074 Å
Binding residue
(original residue number in PDB)		S95 S96 V299 T301 T324 Y325 G326 S327 S328 Y347 D398 F414 K428
Binding residue
(residue number reindexed from 1)		S88 S89 V292 T294 T317 Y318 G319 S320 S321 Y340 D391 F407 K421
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.2.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016874 ligase activity
GO:0052625 N-(4-aminobenzoyl)-L-glutamate synthetase activity
GO:0052626 N-benzoyl-L-glutamate synthetase activity
GO:0052627 N-vanillate-L-glutamate synthetase activity
GO:0052628 N-(4-hydroxybenzoyl)-L-glutamate synthetase activity
Biological Process
GO:0006952 defense response
GO:0009626 plant-type hypersensitive response
GO:0009863 salicylic acid mediated signaling pathway
GO:0010112 regulation of systemic acquired resistance
GO:0016046 detection of fungus
GO:0018874 benzoate metabolic process
GO:0034052 positive regulation of plant-type hypersensitive response
GO:0042742 defense response to bacterium
GO:0071456 cellular response to hypoxia

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4eq4, PDBe:4eq4, PDBj:4eq4
PDBsum4eq4
PubMed22628555
UniProtQ9LYU4|GH312_ARATH 4-substituted benzoates-glutamate ligase GH3.12 (Gene Name=GH3.12)

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