Structure of PDB 4pio Chain B Binding Site BS01
Receptor Information
>4pio Chain B (length=318) Species:
1772
(Mycolicibacterium smegmatis) [
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SLANYLAADSAAEALRRDVRAGLTATQKSLPPKWFYDAVGSDLFDQITRL
PEYYPTRTEAQILRTRSAEIISAAGADTLVELGSGTSEKTRMLLDAMRDA
ELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKIPHVG
RRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDTGRLV
RAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEERIEMW
LRARTAQHVRVAALDLEVDFAAGEEMLTEVSDKFRPENVVAELAEAGLRQ
THWWTDPAGDFGLSLAVR
Ligand information
Ligand ID
SAH
InChI
InChI=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
InChIKey
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
Software
SMILES
CACTVS 3.341
N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04
O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
Formula
C14 H20 N6 O5 S
Name
S-ADENOSYL-L-HOMOCYSTEINE
ChEMBL
CHEMBL418052
DrugBank
DB01752
ZINC
ZINC000004228232
PDB chain
4pio Chain B Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
4pio
Ergothioneine Biosynthetic Methyltransferase EgtD Reveals the Structural Basis of Aromatic Amino Acid Betaine Biosynthesis.
Resolution
1.506 Å
Binding residue
(original residue number in PDB)
Y39 F47 G86 G88 K92 D113 V114 G140 D141 F142
Binding residue
(residue number reindexed from 1)
Y36 F44 G83 G85 K89 D110 V111 G137 D138 F139
Annotation score
5
Binding affinity
MOAD
: Kd=210uM
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:4pio
,
PDBe:4pio
,
PDBj:4pio
PDBsum
4pio
PubMed
25404173
UniProt
A0R5M8
|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)
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