Structure of PDB 1nqf Chain A Binding Site BS01

Receptor Information
>1nqf Chain A (length=544) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVVTANRFEQPRSTVLAPTTVVTRQDIDRWQSTSVNDVLRRLPGVDITQ
NGGSGQLSSIFIRGTNASHVLVLIDGVRLNLAGVSGSADLSQFPIALVQR
VEYIRGPRSAVYGSDAIGGVVNIITTRDEPGTEISAGWGSNSYQNYDVST
QQQLGDKTRVTLLGDYAHTHGFLSKTLYGALEHNFTDAWSGFVRGYGYDN
RTNDTRKLYSQSWDAGLRYNGELIKSQLITSYSHSKDYNYATLDEMKQYT
VQWANNVIVGHGSIGAGVDMQMQMTTPGTGDGYDQRNTGIYLTGLQQVGD
FTFEGAARSDDNSQFGRHGTWQTSAGWEFIEGYRFIASYGTSYKAPNLGQ
LYGFYGNPNLDPEKSKQWEGAFEGLTAGVNWRISGYRNDVSDLIDYDDHT
LKYYNEGKARIKGVEATANFDTGPLTHTVSYDYVDARNAITDTPLLRRAK
QQVKYQLDWQLYDFDMGMTMQYLGTRYDKDYSSYPYQTVKMGGVSLWDLA
VAYPVTSHLTVRGKIANLFDKDYETVYGYQTAGREYTLSGSYTF
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 chain1nqf Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1nqf Substrate-induced transmembrane signaling in the cobalamin transporter BtuB
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R358 S359 R367 G369 T370
Binding residue
(residue number reindexed from 1)		R308 S309 R317 G319 T320
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nqf, PDBe:1nqf, PDBj:1nqf
PDBsum1nqf
PubMed12652322
UniProtP06129|BTUB_ECOLI Vitamin B12 transporter BtuB (Gene Name=btuB)

[Back to BioLiP]