Structure of PDB 3lcc Chain A Binding Site BS01

Receptor Information
>3lcc Chain A (length=216) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDT
SSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSP
KAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLK
PDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIP
TRKGKEKLGRWKKINL
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 chain3lcc Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lcc Halomethane Biosynthesis: Structure of a SAM-Dependent Halide Methyltransferase from Arabidopsis thaliana
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W36 W47 G74 C75 G76 D95 I96 D123 V124 V140 F141
Binding residue
(residue number reindexed from 1)		W24 W35 G62 C63 G64 D83 I84 D111 V112 V128 F129
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.n4: thiocyanate methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0018708 thiol S-methyltransferase activity
GO:0102215 thiocyanate methyltransferase activity
Biological Process
GO:0006952 defense response
GO:0019762 glucosinolate catabolic process
GO:0032259 methylation
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3lcc, PDBe:3lcc, PDBj:3lcc
PDBsum3lcc
PubMed20376845
UniProtQ0WP12|HOL1_ARATH Thiocyanate methyltransferase 1 (Gene Name=HOL1)

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