Structure of PDB 6avh Chain D Binding Site BS01

Receptor Information
>6avh Chain D (length=549) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKFDPTNQKACLSLLEDLTTNVKQIQDSVLEAILSRNAQTEYLRGFLNGQ
VDKQNFKKNVPVVTYEDIRSYIDRIANGEPSDLICDRPISVLLTSSGTVP
KLIPLTTEDLEQRISFSSLYAPLLYKHIDGLSEGKSLIFYFVTRESKTAN
GLMVRTMVTSFLKSDSLQVSPHAITTCADTTQSMYCQLLCGLLERDNVAR
LGAPFASSFLKVIKFLEDHWPELCSNIRTGRLSDWITDATCTSGIGKFLT
APNPELASLIEQECEAILKRLWPKAKCIESIITGTMAQYIPLLEFYSGGL
PLTSSFYGSSECFMGVNFNPLCKPSDVSYTIIPCMGYFEFLEVPVVVDLV
DVKIGHDYEPVVTTFSGLYRYRVGDVLRATGFYNNAPHFCFVGRQKVVLS
IDMDKTYEDDLLKAVTNAKLLLEPHDLMLMDFTSRVDSSSFPGHYVIYWE
LGSFEPNRDVMEECCFTVEESLDAVYRKGRKNDKNIGPLEIKVVKPGAFD
ELMNFFLSRGSSVSQYKTPRSVTNEEALKILEANVISEFLSRKIPSWEL
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 chain6avh Chain D Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6avh Arabidopsis thalianaGH3.15 acyl acid amido synthetase has a highly specific substrate preference for the auxin precursor indole-3-butyric acid.
Resolution3.011 Å
Binding residue
(original residue number in PDB)		S97 S98 I300 T302 F325 G327 S328 S329 Y348 D408 F424 R427 K556
Binding residue
(residue number reindexed from 1)		S95 S96 I281 T283 F306 G308 S309 S310 Y329 D375 F391 R394 K517
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0070406 glutamine binding
Biological Process
GO:0010249 auxin conjugate metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6avh, PDBe:6avh, PDBj:6avh
PDBsum6avh
PubMed29462792
UniProtQ8GZ29|GH315_ARATH Indole-3-acetic acid-amido synthetase GH3.15 (Gene Name=GH3.15)

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