Structure of PDB 1zos Chain E Binding Site BS01

Receptor Information
>1zos Chain E (length=230) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIGIIAAMPEELAYLVQHLDNTQEQVVLGNTYHTGTIASHEVVLVESGI
GKVMSAMSVAILADHFQVDALINTGSAGAVAEGIAVGDVVIADKLAYHDV
DVTAFGYAYGQMAQQPLYFESDKTFVAQIQESLSQLDQNWHLGLIATGDS
FVAGNDKIEAIKSHFPEVLAVEMEGAAIAQAAHTLNLPVLVIRAMSDNAN
HEANIFFDEFIIEAGRRSAQVLLAFLKALD
Ligand information
Ligand IDMTM
InChIInChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12?/m1/s1
InChIKeyYLCQGEBEQIBOOJ-BOFBLULFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3[C@H](N)NC=Nc23
CACTVS 3.341CSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3[CH](N)NC=Nc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2N=CNC3N)O)O
OpenEye OEToolkits 1.5.0CSCC1C(C(C(N1)c2c[nH]c3c2N=CNC3N)O)O
ACDLabs 10.04OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC
FormulaC12 H19 N5 O2 S
Name(3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL;
(1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL
ChEMBL
DrugBankDB02158
ZINC
PDB chain1zos Chain E Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zos Structure and inhibition of a quorum sensing target from Streptococcus pneumoniae.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S76 A77 G78 F151 V152 E172 M173 E174 S196 D197 A199 F207
Binding residue
(residue number reindexed from 1)		S76 A77 G78 F151 V152 E172 M173 E174 S196 D197 A199 F207
Annotation score1
Binding affinityMOAD: Ki=1uM
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:0016798 hydrolase activity, acting on glycosyl bonds
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
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1zos, PDBe:1zos, PDBj:1zos
PDBsum1zos
PubMed17059210
UniProtQ8DQ16

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