Structure of PDB 3rgm Chain A Binding Site BS04

Receptor Information
>3rgm Chain A (length=548) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVVTANRFEQPRSTVLAPTTVVTRQDIDRWQSTSVNDVLRRLPGVDITQ
NGGSGQLSSIFIRGTNASHVLVLIDGVRLNLAGVSGSADLSQFPIALVQR
VEYIRGPRSAVYGSDAIGGVVNIITTRDEPGTEISAGWGSNSYQNYDVSC
QQQLGDKTRVTLLGDYAHTHGGFLSKTLYGALEHNFTDAWSGFVRGYGYD
NRTNDTRKLYSQSWDAGLRYNGELIKSQLITSYSHSKDYNYATLDEMKQY
TVQWANNVIVGHGSIGAGVDWQKQTTTPGTGYVEDGYDQRNTGIYLTGLQ
QVGDFTFEGAARSDDNSQFGRHGTWQTSAGWEFIEGYRFIASYGTSYKAP
NLGQLYGFYGNPNLDPEKSKQWEGAFEGLTAGVNWRISGYRNDVSDLIDY
DDHTLKYYNEGKARIKGVEATANFDTGPLTHTVSYDYVDARNAITDTPLL
RRAKQQVKYQLDWQLYDFDWGITYQYLGTRYDKDYSSYPYQTVKMGGVSL
WDLAVAYPVTSHLTVRGKIANLFDKDYETVYGYQTAGREYTLSGSYTF
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain3rgm Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rgm Molecular Origin of Electron Paramagnetic Resonance Line Shapes on β-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G344 L345 G355 A356 T373
Binding residue
(residue number reindexed from 1)		G298 L299 G309 A310 T327
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:3rgm, PDBe:3rgm, PDBj:3rgm
PDBsum3rgm
PubMed21894979
UniProtP06129|BTUB_ECOLI Vitamin B12 transporter BtuB (Gene Name=btuB)

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