Structure of PDB 4r29 Chain C Binding Site BS01

Receptor Information
>4r29 Chain C (length=203) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVVKNIYPEIKHDYFNESPNIYDKKYISGITRGVAELKQEEFVNEKARRF
SYMKTMYSVCPEAFEPISRNEASTPEGSWLTVISGKRPMGQFSVDSLYNP
DLHALCELPDICCKIFPKENNDFLYIVVVYRNDSPLGEQRANRFIELYNI
KRDIMQELNALPELKAVKSEMIIAREMGEIFSYMPGEIDSYMKYINNKLS
KIE
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain4r29 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r29 Structure and Specificity of the Bacterial Cysteine Methyltransferase Effector NleE Suggests a Novel Substrate in Human DNA Repair Pathway.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		R89 A92 S98 R107 Q111 E191 A195 M198 F202 Y204 E208 Y212
Binding residue
(residue number reindexed from 1)		R69 A72 S78 R87 Q91 E170 A174 M177 F181 Y183 E187 Y191
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0090729 toxin activity
Biological Process
GO:0032259 methylation
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region
GO:0042025 host cell nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4r29, PDBe:4r29, PDBj:4r29
PDBsum4r29
PubMed25412445
UniProtQ7DBA6|NLEE_ECO57 Cysteine S-methyltransferase NleE (Gene Name=nleE)

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