Structure of PDB 7u1m Chain A Binding Site BS02

Receptor Information
>7u1m Chain A (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 IDKYF
InChIInChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyYFHRCLAKZBDRHN-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)OC3CN4CCC3CC4
CACTVS 3.385CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)O[C@@H]3CN4CCC3CC4
ACDLabs 12.01O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1ccc(F)cc1
CACTVS 3.385CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4
FormulaC20 H24 F N3 O2 S
Name(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
ChEMBLCHEMBL4297611
DrugBankDB14966
ZINCZINC000202143443
PDB chain7u1m Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7u1m Venglustat Inhibits Protein N-Terminal Methyltransferase 1 in a Substrate-Competitive Manner.
Resolution3.17 Å
Binding residue
(original residue number in PDB)		L31 Y34 W136 G139 N168 D177 I214
Binding residue
(residue number reindexed from 1)		L29 Y32 W134 G137 N166 D175 I212
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:7u1m, PDBe:7u1m, PDBj:7u1m
PDBsum7u1m
PubMed36074125
UniProtQ9BV86|NTM1A_HUMAN N-terminal Xaa-Pro-Lys N-methyltransferase 1 (Gene Name=NTMT1)

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