Structure of PDB 7ss1 Chain A Binding Site BS01

Receptor Information
>7ss1 Chain A (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVIEDEKQFYSKAKTYWKQIPPTVDGMLGGYGHISSIDINSSRKFLQRFL
REGPNKTGTSCALDCGAGIGRITKRLLLPLFREVDMVDITEDFLVQAKTY
LGEEGKRVRNYFCCGLQDFTPEPDSYDVIWIQWVIGHLTDQHLAEFLRRC
KGSLRPNGIIVIKDNMAQEGVILDDVDSSVCRDLDVVRRIICSAGLSLLA
EERQENLPDEIYHVYSFALR
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 chain7ss1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7ss1 Discovery of a first-in-class small molecule inhibitor for Protein N-terminal methyltransferases 1/2
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W20 G69 A70 R74 I75 D91 I92 G118 L119 W136 V137 H140
Binding residue
(residue number reindexed from 1)		W17 G66 A67 R71 I72 D88 I89 G115 L116 W133 V134 H137
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.244: protein N-terminal methyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008276 protein methyltransferase activity
GO:0042054 histone methyltransferase activity
GO:0071885 N-terminal protein N-methyltransferase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006480 N-terminal protein amino acid methylation
GO:0007051 spindle organization
GO:0007059 chromosome segregation
GO:0018012 N-terminal peptidyl-alanine trimethylation
GO:0018013 N-terminal peptidyl-glycine methylation
GO:0018016 N-terminal peptidyl-proline dimethylation
GO:0032259 methylation
GO:0035572 N-terminal peptidyl-serine dimethylation
GO:0035573 N-terminal peptidyl-serine trimethylation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ss1, PDBe:7ss1, PDBj:7ss1
PDBsum7ss1
PubMed
UniProtQ9BV86|NTM1A_HUMAN N-terminal Xaa-Pro-Lys N-methyltransferase 1 (Gene Name=NTMT1)

[Back to BioLiP]