Structure of PDB 7nrr Chain BBB Binding Site BS02

Receptor Information
>7nrr Chain BBB (length=326) Species: 290398 (Chromohalobacter israelensis DSM 3043) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEYTLRLHHFFPASAPVHQEYFLPWKEAIEKESDGRLAVELYPSMQLGGT
PPSLYDQAKDGQVDIIWTVLGYNSGRFPRAEVFDLPFLPTSGAATSQAAH
EYAMTHMQDELEGVYPIAVHTHSPGALHTKETRIEALEDIEGLKMRGPSR
LVNRYLAKLGAEPIGMPVAQALEALSRGVLDGTVIPFEAITAMGLADITT
EHTIFSGDRALYTTMMIVAMDQDKYDALPEDLQPIIDAHAGGREAYRIGQ
IMDQADHRQILAIQSGEQPGTITRLGSEETARWQAVGQEVVDEWIAEAEE
KGLDGQMLYDDATRLVERYTRAAALE
Ligand information
Ligand IDDHC
InChIInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChIKeyQAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C=CC(=O)O)O)O
ACDLabs 10.04O=C(O)\C=C\c1cc(O)c(O)cc1
CACTVS 3.341OC(=O)C=Cc1ccc(O)c(O)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1\C=C\C(=O)O)O)O
CACTVS 3.341OC(=O)\C=C\c1ccc(O)c(O)c1
FormulaC9 H8 O4
NameCAFFEIC ACID;
3,4-DIHYDROXYCINNAMIC ACID
ChEMBLCHEMBL145
DrugBankDB01880
ZINCZINC000000058172
PDB chain7nrr Chain BBB Residue 403 [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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PDB7nrr The structural basis for high-affinity uptake of lignin-derived aromatic compounds by proteobacterial TRAP transporters.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		F12 F13 W69 Y74 H124 R148 P150 V170 P188 E190 A191 M218 M254
Binding residue
(residue number reindexed from 1)		F10 F11 W67 Y72 H122 R146 P148 V168 P186 E188 A189 M216 M252
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Biological Process
GO:0055085 transmembrane transport

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Molecular Function
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Biological Process
External links
PDB RCSB:7nrr, PDBe:7nrr, PDBj:7nrr
PDBsum7nrr
PubMed34375507
UniProtQ1R0W5

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