Structure of PDB 1nqe Chain A Binding Site BS04

Receptor Information
>1nqe Chain A (length=549) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTLVVTANRFEQPRSTVLAPTTVVTRQDIDRWQSTSVNDVLRRLPGVDIT
QNGGSGQLSSIFIRGTNASHVLVLIDGVRLNLAGVSGSADLSQFPIALVQ
RVEYIRGPRSAVYGSDAIGGVVNIITTRDEPGTEISAGWGSNSYQNYDVS
TQQQLGDKTRVTLLGDYAHTHGGFLSKTLYGALEHNFTDAWSGFVRGYGY
DNRTNDTRKLYSQSWDAGLRYNGELIKSQLITSYSHSKDYNYATLDEMKQ
YTVQWANNVIVGHGSIGAGVDWQKQTTTPGTGYVEDGYDQRNTGIYLTGL
QQVGDFTFEGAARSDDNSQFGRHGTWQTSAGWEFIEGYRFIASYGTSYKA
PNLGQLYGFYGNPNLDPEKSKQWEGAFEGLTAGVNWRISGYRNDVSDLID
YDDHTLKYYNEGKARIKGVEATANFDTGPLTHTVSYDYVDARNAITDTPL
LRRAKQQVKYQLDWQLYDFDWGITYQYLGTRYDKDYSSYPYQTVKMGGVS
LWDLAVAYPVTSHLTVRGKIANLFDKDYETVYGYQTAGREYTLSGSYTF
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 chain1nqe Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nqe Substrate-induced transmembrane signaling in the cobalamin transporter BtuB
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y436 K462 V464
Binding residue
(residue number reindexed from 1)		Y391 K417 V419
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:1nqe, PDBe:1nqe, PDBj:1nqe
PDBsum1nqe
PubMed12652322
UniProtP06129|BTUB_ECOLI Vitamin B12 transporter BtuB (Gene Name=btuB)

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