Structure of PDB 4uy7 Chain B Binding Site BS01

Receptor Information
>4uy7 Chain B (length=326) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSLANYLAADSAAEALRRDVRAGLTAAPKSLPPKWFYDAVGSDLFDQIT
RLPEYYPTRTEAQILRTRSAEIIAAAGADTLVELGSGTSEKTRMLLDAMR
DAELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKIPH
VGRRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDTGR
LVRAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEERIE
MWLRARTAQHVRVAALDLEVDFAAGEEMLTEVSCKFRPENVVAELAEAGL
RQTHWWTDPAGDFGLSLAVRLEHHHH
Ligand information
Ligand IDHIS
InChIInChI=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
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameHISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain4uy7 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uy7 Structural Insights Into the Histidine Trimethylation Activity of Egtd from Mycobacterium Smegmatis.
Resolution2.306 Å
Binding residue
(original residue number in PDB)		F47 Y56 N166 Y206 M252 E282 S284
Binding residue
(residue number reindexed from 1)		F46 Y55 N165 Y205 M251 E281 S283
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4uy7, PDBe:4uy7, PDBj:4uy7
PDBsum4uy7
PubMed25251321
UniProtA0R5M8|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)

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