Structure of PDB 3ppo Chain A Binding Site BS01

Receptor Information
>3ppo Chain A (length=272) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLG
GDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSY
GFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYK
GFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKIL
KDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEV
DGKLKEPSVVAKEFLEKHHYFD
Ligand information
Ligand IDDCK
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1
InChIKeyPHIQHXFUZVPYII-LURJTMIESA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N+](C)(C)C[C@H](CC(=O)O)O
CACTVS 3.370C[N+](C)(C)C[CH](O)CC(O)=O
CACTVS 3.370C[N+](C)(C)C[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.7.0C[N+](C)(C)CC(CC(=O)O)O
ACDLabs 12.01O=C(O)CC(O)C[N+](C)(C)C
FormulaC7 H16 N O3
Name(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium;
D-carnitine
ChEMBL
DrugBank
ZINCZINC000000154729
PDB chain3ppo 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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PDB3ppo Structures of the substrate-binding protein provide insights into the multiple compatible solute binding specificities of the Bacillus subtilis ABC transporter OpuC
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q39 S71 N72 Y91 T94 N135 Y137 Y217 Y241
Binding residue
(residue number reindexed from 1)		Q8 S40 N41 Y60 T63 N104 Y106 Y186 Y210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.30,Kd=5uM
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:3ppo, PDBe:3ppo, PDBj:3ppo
PDBsum3ppo
PubMed21366542
UniProtO32243|OPUCC_BACSU Glycine betaine/carnitine/choline-binding protein OpuCC (Gene Name=opuCC)

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