Structure of PDB 4uy6 Chain A Binding Site BS01

Receptor Information

>4uy6 Chain A (length=321) Species: 1772 (Mycolicibacterium smegmatis)

TLSLANYLAADSAAEALRRDVRAGLTAAPKSLPPKWFYDAVGSDLFDQIT
RLPEYYPTRTEAQILRTRSAEIIAAAGADTLVELGSGTSEKTRMLLDAMR
DAELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKIPH
VGRRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDTGR
LVRAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEERIE
MWLRARTAQHVRVAALDLEVDFAAGEEMLTEVSCKFRPENVVAELAEAGL
RQTHWWTDPAGDFGLSLAVRL

Ligand information

• Ligand ID: HIS
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
• InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c[nH+]1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc1cnc[nH+]1
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
• Formula: C6 H10 N3 O2
• Name: HISTIDINE
• PDB chain: 4uy6 Chain A Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uy6 Structural Insights Into the Histidine Trimethylation Activity of Egtd from Mycobacterium Smegmatis.
• Resolution: 2.04 Å
• Binding residue (original residue number in PDB): Y56 N166 Y206 E282
• Binding residue (residue number reindexed from 1): Y55 N165 Y205 E281
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.44: L-histidine N(alpha)-methyltransferase.

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0008276 protein methyltransferase activity
• GO:0052706 L-histidine N(alpha)-methyltransferase activity

Biological Process

• GO:0032259 methylation
• GO:0052699 ergothioneine biosynthetic process
• GO:0052704 ergothioneine biosynthesis from histidine via gamma-glutamyl-hercynylcysteine sulfoxide

External links

• PDB: RCSB:4uy6, PDBe:4uy6, PDBj:4uy6
• PDBsum: 4uy6
• PubMed: 25251321
• UniProt: A0R5M8|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)