Structure of PDB 4glj Chain A Binding Site BS01

Receptor Information
>4glj Chain A (length=287) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNAADIAIIGGSGLYQMQALTNKRSVKIETPYGEPSDDIVLGELNGVTVA
FLTRHGQGHRLTPSEVPYRANIYALKTLGVRYIVSVSAVGSLQETLKPLD
MVIPDQMIDMTKQRVSTFFGDGAVAHVSMADPLCPEVADILIRAYDNADI
ADGQCHAKATYVCIEGPQFSTRAESHWYRQMQADIIGMTNMPEAKLAREA
SIAYATLALVTDFDCWHPNEQAVSADYAIQNLMKNADNAQQVIKQAVALI
ASEQPKSIAHTALTQALVTPVEAMSAETKTRLAALLP
Ligand information
Ligand IDRHB
InChIInChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
InChIKeyCVAVMIODJQHEEH-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.370CCN(CC)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](CC)CC)c1
OpenEye OEToolkits 1.7.6CCN(CC)c1ccc2c(c1)OC3=CC(=[N+](CC)CC)C=CC3=C2c4ccccc4C(=O)O
ACDLabs 12.01O=C(O)c4ccccc4C=1c3c(OC=2C=1C=C/C(=[N+](/CC)CC)C=2)cc(cc3)N(CC)CC
FormulaC28 H31 N2 O3
NameN-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium
ChEMBLCHEMBL1185708
DrugBank
ZINCZINC000003860707
PDB chain4glj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4glj A study on the interaction of rhodamine B with methylthioadenosine phosphorylase protein sourced from an antarctic soil metagenomic library.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S22 Y25 H65 F179 I239 L242
Binding residue
(residue number reindexed from 1)		S12 Y15 H55 F169 I229 L232
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D222 D224
Catalytic site (residue number reindexed from 1) D212 D214
Enzyme Commision number 2.4.2.28: S-methyl-5'-thioadenosine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0017061 S-methyl-5-thioadenosine phosphorylase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0009116 nucleoside metabolic process
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:4glj, PDBe:4glj, PDBj:4glj
PDBsum4glj
PubMed23383268
UniProtC6KFA4

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