Structure of PDB 3o4v Chain B Binding Site BS01

Receptor Information
>3o4v Chain B (length=232) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGI
GKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDA
DVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDA
FINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVAD
QQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG
Ligand information
Ligand ID4CT
InChIInChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1
InChIKeyMZZBHZOHYGEGEE-DOMZBBRYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2c(CN3C[CH](O)[CH](CSc4ccc(Cl)cc4)C3)c[nH]c12
OpenEye OEToolkits 1.7.0c1cc(ccc1SC[C@H]2C[N@](C[C@@H]2O)Cc3c[nH]c4c3ncnc4N)Cl
ACDLabs 12.01Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4
OpenEye OEToolkits 1.7.0c1cc(ccc1SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N)Cl
CACTVS 3.370Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4ccc(Cl)cc4)C3)c[nH]c12
FormulaC18 H20 Cl N5 O S
Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
ChEMBLCHEMBL1230265
DrugBank
ZINCZINC000011686335
PDB chain3o4v Chain B Residue 234 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o4v Crystal structure of E. coli MTA/SAH nucleosidase in complex with (4-Chlorophenyl)thio-DADMe-ImmA
Resolution1.75 Å
Binding residue
(original residue number in PDB)		M9 I50 S76 A77 G78 F151 I152 E172 M173 E174 D197 F207
Binding residue
(residue number reindexed from 1)		M9 I50 S76 A77 G78 F151 I152 E172 M173 E174 D197 F207
Annotation score1
Binding affinityBindingDB: Kd=0.000047nM
Enzymatic activity
Enzyme Commision number 3.2.2.9: adenosylhomocysteine nucleosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008782 adenosylhomocysteine nucleosidase activity
GO:0008930 methylthioadenosine nucleosidase activity
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0009086 methionine biosynthetic process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0019284 L-methionine salvage from S-adenosylmethionine
GO:0019509 L-methionine salvage from methylthioadenosine
GO:0046124 purine deoxyribonucleoside catabolic process
GO:0110052 toxic metabolite repair
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:3o4v, PDBe:3o4v, PDBj:3o4v
PDBsum3o4v
PubMed
UniProtP0AF12|MTNN_ECOLI 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (Gene Name=mtnN)

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