Structure of PDB 6wh8 Chain A Binding Site BS02

Receptor Information
>6wh8 Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSTSEVIEDEKQFYSKAKTYWKQIPPTVDGMLGGYGHISSIDINSSRKF
LQRFLREGPNKTGTSCALDCGAGIGRITKRLLLPLFREVDMVDITEDFLV
QAKTYLGEEGKRVRNYFCCGLQDFTPEPDSYDVIWIQWVIGHLTDQHLAE
FLRRCKGSLRPNGIIVIKDNMAQEGVILDDVDSSVCRDLDVVRRIICSAG
LSLLAEERQENLPDEIYHVYSFALR
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 chain6wh8 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wh8 Selective Peptidomimetic Inhibitors of NTMT1/2: Rational Design, Synthesis, Characterization, and Crystallographic Studies.
Resolution1.729 Å
Binding residue
(original residue number in PDB)		W20 G69 R74 I75 D91 I92 T93 F96 G118 L119 W136 V137 H140
Binding residue
(residue number reindexed from 1)		W22 G71 R76 I77 D93 I94 T95 F98 G120 L121 W138 V139 H142
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6wh8, PDBe:6wh8, PDBj:6wh8
PDBsum6wh8
PubMed32689795
UniProtQ9BV86|NTM1A_HUMAN N-terminal Xaa-Pro-Lys N-methyltransferase 1 (Gene Name=NTMT1)

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