Structure of PDB 1m6e Chain X Binding Site BS01

Receptor Information
>1m6e Chain X (length=359) Species: 36903 (Clarkia breweri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVRQVLHMKGGAGENSYAMNSFIQRQVISITKPITEAAITALYSGDTVT
TRLAIADLGCSSGPNALFAVTELIKTVEELRKKMGRENSPEYQIFLNDLP
GNDFNAIFRSLPIENDVDGVCFINGVPGSFYGRLFPRNTLHFIHSSYSLM
WLSQVPIGIESNKGNIYMANTCPQSVLNAYYKQFQEDHALFLRCRAQEVV
PGGRMVLTILGRRSEDRASTECCLIWQLLAMALNQMVSEGLIEEEKMDKF
NIPQYTPSPTEVEAEILKEGSFLIDHIEASEIYWSSCTKDGDGGGSVEEE
GYNVARCMRAVAEPLLLDHFGEAIIEDVFHRYKLLIIERMSKEKTKFINV
IVSLIRKSD
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 chain1m6e Chain X Residue 2814 [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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PDB1m6e Structural Basis for Substrate Recognition in The Salicylic Acid Carboxyl Methyltransferase Family
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H8 K10 Y18 Q25 I29 G59 N65 D98 L99 G128 S129 F130 S146 S148
Binding residue
(residue number reindexed from 1)		H8 K10 Y18 Q25 I29 G59 N65 D98 L99 G128 S129 F130 S146 S148
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.274: salicylate carboxymethyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1m6e, PDBe:1m6e, PDBj:1m6e
PDBsum1m6e
PubMed12897246
UniProtQ9SPV4|SAMT_CLABR Salicylate carboxymethyltransferase (Gene Name=SAMT)

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