Structure of PDB 7nra Chain BBB Binding Site BS01

Receptor Information
>7nra Chain BBB (length=328) Species: 388399 (Sagittula stellata E-37) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEVTLTLHQFLPAQANVPKDVLDVWADNVEEASDGRIEIERYPSMQLGGT
PPELMDQAIDGIADIVWTVVGYTPGRYPSTEVFELPFMVSDARAASYAYW
KMFEEHMKDGEFADVKILGTWVHGPGMFHTNKPVAVPSDLEGMKIRGGSR
LVNDLLTRVGAEPIGMPVPAISEALSKGVIDGTTIPWEVTSALKVPELVG
NHTEFDGPALYNLTFVLAMNKDAYESLPEDLQEVIDSQSGLAFSIFAGGT
QADADGPARQIAVDRGNNIVTVSQEDAKAWDALVNPIYETWVAEMNDKGI
DGQALIDEAKSLMEEYDPSMDTYGKAAA
Ligand information
Ligand IDHCI
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyXMIIGOLPHOKFCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(=O)O
CACTVS 3.370OC(=O)CCc1ccccc1
FormulaC9 H10 O2
NameHYDROCINNAMIC ACID;
3PP;
3-PHENYLPROPIONIC ACID
ChEMBLCHEMBL851
DrugBankDB02024
ZINCZINC000000154564
PDB chain7nra Chain BBB Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7nra The structural basis for high-affinity uptake of lignin-derived aromatic compounds by proteobacterial TRAP transporters.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		F10 L11 W67 Y72 R146 P186 E188 V189 L213 F215 Q251
Binding residue
(residue number reindexed from 1)		F10 L11 W67 Y72 R146 P186 E188 V189 L213 F215 Q251
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0042597 periplasmic space

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Biological Process
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Cellular Component
External links
PDB RCSB:7nra, PDBe:7nra, PDBj:7nra
PDBsum7nra
PubMed34375507
UniProtA3K0X1

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