Structure of PDB 1jqd Chain A Binding Site BS01

Receptor Information
>1jqd Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSLFHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKI
LSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTS
NLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLK
FFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQ
MLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPP
DLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA
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 chain1jqd Chain A Residue 400 [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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PDB1jqd Two polymorphic forms of human histamine methyltransferase: structural, thermal, and kinetic comparisons.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		G60 E89 P90 Q94 T119 S120 I142 Q143 M144 Y147
Binding residue
(residue number reindexed from 1)		G54 E83 P84 Q88 T113 S114 I136 Q137 M138 Y141
Annotation score5
Binding affinityMOAD: Ki=6.9uM
PDBbind-CN: -logKd/Ki=5.16,Ki=6.9uM
BindingDB: Ki=18100nM
Enzymatic activity
Enzyme Commision number 2.1.1.8: histamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0046539 histamine N-methyltransferase activity
Biological Process
GO:0001692 histamine metabolic process
GO:0001695 histamine catabolic process
GO:0006548 L-histidine catabolic process
GO:0007585 respiratory gaseous exchange by respiratory system
GO:0032259 methylation
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jqd, PDBe:1jqd, PDBj:1jqd
PDBsum1jqd
PubMed11566133
UniProtP50135|HNMT_HUMAN Histamine N-methyltransferase (Gene Name=HNMT)

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