Structure of PDB 3eei Chain A Binding Site BS01

Receptor Information
>3eei Chain A (length=231) Species: 491 (Neisseria meningitidis serogroup B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKTVAVIGAMEQEIELLREMMENVKAVSFGRFSAYEGELAGKRMVLALSG
IGKVNAAVATAWIIREFAADCVINTGSAGGLGKGLKVGDVVIGTETAHHD
VDVTAFGYAWGQVPQLPARFASDGILIEAAKRAARTFEGAAVEQGLIVSG
DRFVHSSEGVAEIRKHFPEVKAVEMEAAAIAQTCHQLETPFVIIRAVSDS
ADEKADISFDEFLKTAAANSAKMVAEIVKSL
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 chain3eei Chain A Residue 234 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eei Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from neisseria meningitidis in complex with methylthio-immucillin-A
Resolution1.78 Å
Binding residue
(original residue number in PDB)		S79 A80 G81 F155 V156 E176 M177 E178 D201 A203 F211
Binding residue
(residue number reindexed from 1)		S77 A78 G79 F153 V154 E174 M175 E176 D199 A201 F209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) W64
Catalytic site (residue number reindexed from 1) W62
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:3eei, PDBe:3eei, PDBj:3eei
PDBsum3eei
PubMed
UniProtQ9K054

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