Structure of PDB 2a14 Chain A Binding Site BS01

Receptor Information
>2a14 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTGGDEYQKHFLPRDYLATYYSFDGSPSPEAEMLKFNLECLHKTFGPGGL
QGDTLIDIGSGPTIYQVLAACDSFQDITLSDFTDRNREELEKWLKKEPGA
YDWTPAVKFACELEGNSGRWEEKEEKLRAAVKRVLKCDVHLGNPLAPAVL
PLADCVLTLLAMECACCSLDAYRAALCNLASLLKPGGHLVTTVTLRLPSY
MVGKREFSCVALEKGEVEQAVLDAGFDIEQLLHSPQSYSVTNAANNGVCC
IVARKKP
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 chain2a14 Chain A Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a14 The Crystal Structure of Human Indolethylamine N-methyltransferase in complex with SAH.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y11 Y20 Y25 G63 S64 G65 T67 Y69 D85 F86 T87 N90 D142 V143 L163 L164 A165 A169
Binding residue
(residue number reindexed from 1)		Y7 Y16 Y21 G59 S60 G61 T63 Y65 D81 F82 T83 N86 D138 V139 L159 L160 A161 A165
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.70,Ki=2.0uM
BindingDB: Ki=2000nM
Enzymatic activity
Enzyme Commision number 2.1.1.49: amine N-methyltransferase.
2.1.1.96: thioether S-methyltransferase.
Gene Ontology
Molecular Function
GO:0004790 thioether S-methyltransferase activity
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0030748 amine N-methyltransferase activity
Biological Process
GO:0009308 amine metabolic process
GO:0009636 response to toxic substance
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
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:2a14, PDBe:2a14, PDBj:2a14
PDBsum2a14
PubMed
UniProtO95050|INMT_HUMAN Indolethylamine N-methyltransferase (Gene Name=INMT)

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