Structure of PDB 3rgn Chain A Binding Site BS07

Receptor Information
>3rgn Chain A (length=549) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTLVVTANRFEQPRSTVLAPTTVVTRQDIDRWQSTSVNDVLRRLPGVDIT
QNGGSGQLSSIFIRGTNASHVLVLIDGVRLNLAGVSGSADLSQFPIALVQ
RVEYIRGPRSAVYGSDAIGGVVNIITTRDEPGTEISAGWGSNSYQNYDVS
TQQQLGDKTRVTLLGDYAHTHGGFLSKTLYGALEHNFTDAWSGFVRGYGY
DNRTNTRKLYSQSWDAGLRYNGELIKSQLITSYSHSKDYNYSATLDEMKQ
YTVQWANNVIVGHGSIGAGVDWQKQTTTPGTGYVEDGYDQRNTGIYLTGL
QQVGDFTFEGAARSDDNSQFGRHGTCQTSAGWEFIEGYRFIASYGTSYKA
PNLGQLYGFYGNPNLDPEKSKQWEGAFEGLTAGVNWRISGYRNDVSDLID
YDDHTLKYYNEGKARIKGVEATANFDTGPLTHTVSYDYVDARNAITDTPL
LRRAKQQVKYQLDWQLYDFDWGITYQYLGTRYDKDYSSYPYQTVKMGGVS
LWDLAVAYPVTSHLTVRGKIANLFDKDYETVYGYQTAGREYTLSGSYTF
Ligand information
Ligand IDMTN
InChIInChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
InChIKeyMXZPGYFBZHBAQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]
OpenEye OEToolkits 1.7.2CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
ACDLabs 12.01ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C
FormulaC10 H18 N O3 S2
NameS-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate;
MTSL
ChEMBL
DrugBankDB08217
ZINCZINC000002569540
PDB chain3rgn Chain A Residue 598 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rgn Molecular Origin of Electron Paramagnetic Resonance Line Shapes on β-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C371 Y389
Binding residue
(residue number reindexed from 1)		C326 Y344
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0015288 porin activity
GO:0015420 ABC-type vitamin B12 transporter activity
GO:0019904 protein domain specific binding
GO:0046872 metal ion binding
GO:0090482 vitamin transmembrane transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0015889 cobalamin transport
GO:0034220 monoatomic ion transmembrane transport
GO:0035461 vitamin transmembrane transport
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane
GO:0046930 pore complex
GO:1902495 transmembrane transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rgn, PDBe:3rgn, PDBj:3rgn
PDBsum3rgn
PubMed21894979
UniProtP06129|BTUB_ECOLI Vitamin B12 transporter BtuB (Gene Name=btuB)

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