Structure of PDB 7ss1 Chain B Binding Site BS02

Receptor Information
>7ss1 Chain B (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVIEDEKQFYSKAKTYWKQIPPTVDGMLGGYGHISSIDINSSRKFLQRF
LREGPNKTGTSCALDCGAGIGRITKRLLLPLFREVDMVDITEDFLVQAKT
YLGEEGKRVRNYFCCGLQDFTPEPDSYDVIWIQWVIGHLTDQHLAEFLRR
CKGSLRPNGIIVIKDNMAQEGVILDDVDSSVCRDLDVVRRIICSAGLSLL
AEERQENLPDEIYHVYSFALR
Ligand information
Ligand IDAKF
InChIInChI=1S/C20H24FN3O3S/c1-20(2,23-19(26)27-16-10-24-7-5-12(16)6-8-24)17-11-28-18(22-17)13-3-4-14(21)15(25)9-13/h3-4,9,11-12,16,25H,5-8,10H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyLRJXHGILPIXDQG-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4
ACDLabs 12.01O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1cc(O)c(F)cc1
CACTVS 3.385CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4
OpenEye OEToolkits 2.0.7CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)OC3CN4CCC3CC4
OpenEye OEToolkits 2.0.7CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)O[C@@H]3CN4CCC3CC4
FormulaC20 H24 F N3 O3 S
Name(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
ChEMBL
DrugBank
ZINC
PDB chain7ss1 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L31 W136 V137 G139 D167 N168 D180 S182 I214 Y215
Binding residue
(residue number reindexed from 1)		L29 W134 V135 G137 D165 N166 D178 S180 I212 Y213
Annotation score1
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

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Molecular Function
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Biological Process
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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)

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