Structure of PDB 5kod Chain C Binding Site BS01

Receptor Information
>5kod Chain C (length=566) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLDQKNKQKLQLIEELTSNADQVQRQVLEEILTRNADVEYLRRHDLNGRT
DRETFKNIMPVITYEDIEPEINRIANGDKSPILSSKPISEFLTSSGTSGG
ERKLMPTIEEELDRRSLLYSLLMPVMSQFVPGLENGKGMYFLFIKSESKT
PGGLPARPVLTSYYKSSHFKDPYTNYTSPNETILCSDSYQSMYSQMLCGL
CQHQEVLRVGAVFASGFIRAIKFLEKHWIELVRDIRTGTLSSLITDPSVR
EAVAKILKPSPKLADFVEFECKKSSWQGIITRLWPNTKYVDVIVTGTMSQ
YIPTLDYYSNGLPLVCTMYASSECYFGVNLRPLCKPSEVSYTLIPSMAYF
EFLPVHRNALTEKEQQELVDLVDVKLGQEYELVVTTYAGLCRYRVGDLLR
VTGFKNKAPQFSFICRKNVVLSIDSDKTDEVELQNAVKNAVTHLVPFDAS
LSEYTSYADTSSIPGHYVLFWELCLDPPSVFEDCCLAVEESFNTVYRQGR
VSDKSIGPLEIKIVEPGTFDKLMDYAISLGASINQYKTPRCVKFAPIIEL
LNSRVVDSYFSPKCPK
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 chain5kod Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kod Arabidopsis thaliana GH3.5 acyl acid amido synthetase mediates metabolic crosstalk in auxin and salicylic acid homeostasis.
Resolution2.202 Å
Binding residue
(original residue number in PDB)		S109 S110 I312 T314 M337 Y338 A339 S340 S341 Y360 D427 F443 R446
Binding residue
(residue number reindexed from 1)		S94 S95 I293 T295 M318 Y319 A320 S321 S322 Y341 D397 F413 R416
Annotation score4
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:0010120 camalexin biosynthetic process
GO:1901183 positive regulation of camalexin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kod, PDBe:5kod, PDBj:5kod
PDBsum5kod
PubMed27849615
UniProtO81829|GH35_ARATH Indole-3-acetic acid-amido synthetase GH3.5 (Gene Name=GH3.5)

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