Structure of PDB 2guf Chain A Binding Site BS09

Receptor Information
>2guf Chain A (length=551) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDTSPDTLVVTANRFEQPRSTVLAPTTVVTRQDIDRWQSTSVNDVLRRLP
GVDITQLSSIFIRGTNASHVLVLIDGVRLNLAGVSGSADLSQFPIALVQR
VEYIRGPRSAVYGSDAIGGVVNIITTRDEPGTEISAGWGSNSYQNYDVST
QQQLGDKTRVTLLGDYAHTHDGFLSKTLYGALEHNFTDAWSGFVRGYGYD
NRTNYDTRKLYSQSWDAGLRYNGELIKSQLITSYSHSKDYNYDPHYGRYD
SSATLDEMKQYTVQWANNVIVGHGSIGAGVDWQKQTTTPGTGYVEDGYDQ
RNTGIYLTGLQQVGDFTFEGAARSDDNSQFGRHGTWQTSAGWEFIEGYRF
IASYGTSYKAPNLGQLYGFYGNPNLDPEKSKQWEGAFEGLTAGVNWRISG
YRNDVSDLIDYDDHTLKYYNEGKARIKGVEATANFDTGPLTHTVSYDYVD
ARNAITDTPLLRRAKQQVKYQLDWQLYDFDWGITYQYLGTRYDKDYSSYP
YQTVKMGGVSLWDLAVAYPVTSHLTVRGKIANLFDKDYAGREYTLSGSYT
F
Ligand information
Ligand IDMPG
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
InChIKeyJPJYKWFFJCWMPK-GDCKJWNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O
CACTVS 3.385CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)O
FormulaC21 H40 O4
Name[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
ChEMBL
DrugBankDB03831
ZINCZINC000064436846
PDB chain2guf Chain A Residue 710 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2guf In Meso Structure of the Cobalamin Transporter, BtuB, at 1.95 A Resolution.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T373 S374 A375 F385 A387 S388 E419 G420 A421
Binding residue
(residue number reindexed from 1)		T338 S339 A340 F350 A352 S353 E384 G385 A386
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:2guf, PDBe:2guf, PDBj:2guf
PDBsum2guf
PubMed17028020
UniProtP06129|BTUB_ECOLI Vitamin B12 transporter BtuB (Gene Name=btuB)

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