Structure of PDB 3ppr Chain A Binding Site BS01

Receptor Information
>3ppr Chain A (length=271) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGG
DIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYG
FDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKG
FVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILK
DDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVD
GKLKEPSVVAKEFLEKHHYFD
Ligand information
Ligand ID4CS
InChIInChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKeyWQXNXVUDBPYKBA-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=N[C@@H](CCN1)C(=O)O
CACTVS 3.341CC1=N[C@@H](CCN1)C(O)=O
OpenEye OEToolkits 1.5.0CC1=NC(CCN1)C(=O)O
CACTVS 3.341CC1=N[CH](CCN1)C(O)=O
ACDLabs 10.04O=C(O)C1N=C(NCC1)C
FormulaC6 H10 N2 O2
Name(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
ECTOINE
ChEMBLCHEMBL1230264
DrugBank
ZINCZINC000001612568
PDB chain3ppr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ppr Structures of the substrate-binding protein provide insights into the multiple compatible solute binding specificities of the Bacillus subtilis ABC transporter OpuC
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y91 N135 Y137 Y217 Y241
Binding residue
(residue number reindexed from 1)		Y59 N103 Y105 Y185 Y209
Annotation score1
Binding affinityMOAD: Kd=1.5mM
PDBbind-CN: -logKd/Ki=2.82,Kd=1.5mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ppr, PDBe:3ppr, PDBj:3ppr
PDBsum3ppr
PubMed21366542
UniProtO32243|OPUCC_BACSU Glycine betaine/carnitine/choline-binding protein OpuCC (Gene Name=opuCC)

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