Structure of PDB 6kdr Chain B Binding Site BS02

Receptor Information
>6kdr Chain B (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMVINGEMQFYARAKLFYQEVPATEEGMMGNFIELSSPDIQASQKFLRKF
VGGPGRAGTDCALDCGSGIGRVSKHVLLPVFNSVELVDMMESFLLEAQNY
LQVKGDKVESYHCYSLQEFTPPFRRYDVIWIQWVSGHLTDKDLLAFLSRC
RDGLKENGIIILKDNVAREGCILDLSDSSVTRDMDILRSLIRKSGLVVLG
QEKQDGFPEQCIPVWMFALH
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 chain6kdr Chain B Residue 301 [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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PDB6kdr Substrate-enzyme engagement regulates state-specific alpha-N methylation of NRMT2
Resolution2.112 Å
Binding residue
(original residue number in PDB)		Y76 G124 G126 R129 D146 M147 F151 S173 L174 Q190 W191 V192 H195
Binding residue
(residue number reindexed from 1)		Y18 G66 G68 R71 D88 M89 F93 S115 L116 Q132 W133 V134 H137
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.299: protein N-terminal monomethyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0006480 N-terminal protein amino acid methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6kdr, PDBe:6kdr, PDBj:6kdr
PDBsum6kdr
PubMed
UniProtQ5VVY1|NTM1B_HUMAN N-terminal Xaa-Pro-Lys N-methyltransferase 2 (Gene Name=NTMT2)

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