Structure of PDB 3b5i Chain A Binding Site BS01

Receptor Information
>3b5i Chain A (length=344) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMHARSMLHLLEETLENVHLNSSASPPPFTAVDLGCSSGANTVHIIDFIV
KHISKRFDAAGIDPPEFTAFFSDLPSNDFNTLFQLLPPLVSNTEECDGNR
SYFVAGVPGSFYRRLFPARTIDFFHSAFSLHWLSQVPESVTDRRSAAYNR
GRVFIHGAGEKTTTAYKRQFQADLAEFLRARAAEVKRGGAMFLVCLGRTS
VDPTDQGGAGLLFGTHFQDAWDDLVREGLVAAEKRDGFNIPVYAPSLQDF
KEVVDANGSFAIDKLVVYKGGSPLVVNEPDDASEVGRAFASSCRSVAGVL
VEAHIGEELSNKLFSRVESRATSHAKDVLVNLQFFHIVASLSFT
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain3b5i Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b5i Structural, Biochemical, and Phylogenetic Analyses Suggest That Indole-3-Acetic Acid Methyltransferase Is an Evolutionarily Ancient Member of the SABATH Family.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G60 N66 D98 L99 S140 F141 Y142 A157 F158 S159
Binding residue
(residue number reindexed from 1)		G35 N41 D73 L74 S110 F111 Y112 A127 F128 S129
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.278: indole-3-acetate O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008168 methyltransferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051749 indole acetic acid carboxyl methyltransferase activity
GO:0103007 indole-3-acetate carboxyl methyltransferase activity
Biological Process
GO:0009851 auxin biosynthetic process
GO:0009944 polarity specification of adaxial/abaxial axis
GO:0032259 methylation
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3b5i, PDBe:3b5i, PDBj:3b5i
PDBsum3b5i
PubMed18162595
UniProtQ9FLN8|IAMT1_ARATH Indole-3-acetate O-methyltransferase 1 (Gene Name=IAMT1)

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