Structure of PDB 1nqg Chain A Binding Site BS02

Receptor Information
>1nqg Chain A (length=576) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTLVVTANRFEQPRSTVLAPTTVVTRQDIDRWQSTSVNDVLRRLPGVDIT
QNGGSGQLSSIFIRGTNASHVLVLIDGVRLNLAGVSGSADLSQFPIALVQ
RVEYIRGPRSAVYGSDAIGGVVNIITTRDEPGTEISAGWGSNSYQNYDVS
TQQQLGDKTRVTLLGDYAHTHGYDVVAYGNTGTQAQTDNDGFLSKTLYGA
LEHNFTDAWSGFVRGYGYDNRTNYDADTRKLYSQSWDAGLRYNGELIKSQ
LITSYSHSKDYNYDPHDSSATLDEMKQYTVQWANNVIVGHGSIGAGVDWQ
KQTTTPGTGYVEDGYDQRNTGIYLTGLQQVGDFTFEGAARSDDNSQFGRH
GTWQTSAGWEFIEGYRFIASYGTSYKAPNLGQLYGFYGNPNLDPEKSKQW
EGAFEGLTAGVNWRISGYRNDVSDLIDYDDHTLKYYNEGKARIKGVEATA
NFDTGPLTHTVSYDYVDARNAITDTPLLRRAKQQVKYQLDWQLYDFDWGI
TYQYLGTRYDKDYSSYPYQTVKMGGVSLWDLAVAYPVTSHLTVRGKIANL
FDKDYETVYGYQTAGREYTLSGSYTF
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1nqg Chain A Residue 596 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nqg Substrate-induced transmembrane signaling in the cobalamin transporter BtuB
Resolution3.31 Å
Binding residue
(original residue number in PDB)		D193 D195 Y229 D230
Binding residue
(residue number reindexed from 1)		D188 D190 Y224 D225
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:1nqg, PDBe:1nqg, PDBj:1nqg
PDBsum1nqg
PubMed12652322
UniProtP06129|BTUB_ECOLI Vitamin B12 transporter BtuB (Gene Name=btuB)

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