Structure of PDB 5ur9 Chain E Binding Site BS01

Receptor Information
>5ur9 Chain E (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCD
GKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQ
EWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE
Ligand information
Ligand ID8KS
InChIInChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1
InChIKeyNVOKBONTLOAJKA-CQJMVLFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
ACDLabs 12.01C3(C(Oc1cccc2ccccc12)=O)C(C(C(=O)O)C3c4ccccc4)c5ccccc5
CACTVS 3.385OC(=O)[CH]1[CH]([CH]([CH]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2C(C(C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
FormulaC28 H22 O4
Name(1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid
ChEMBLCHEMBL4281879
DrugBank
ZINC
PDB chain5ur9 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ur9 The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites.
Resolution2.198 Å
Binding residue
(original residue number in PDB)		K55 T62
Binding residue
(residue number reindexed from 1)		K57 T64
Annotation score1
Binding affinityMOAD: Ki=0.9uM
BindingDB: Ki=810nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001972 retinoic acid binding
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0042802 identical protein binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006629 lipid metabolic process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0006869 lipid transport
GO:0008544 epidermis development
GO:0010829 negative regulation of D-glucose transmembrane transport
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0031392 regulation of prostaglandin biosynthetic process
GO:0035360 positive regulation of peroxisome proliferator activated receptor signaling pathway
GO:0042593 glucose homeostasis
GO:0051930 regulation of sensory perception of pain
GO:0098921 retrograde trans-synaptic signaling by endocannabinoid
GO:0099178 regulation of retrograde trans-synaptic signaling by endocanabinoid
GO:0120162 positive regulation of cold-induced thermogenesis
GO:1990379 lipid transport across blood-brain barrier
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0014069 postsynaptic density
GO:0030667 secretory granule membrane
GO:0035578 azurophil granule lumen
GO:0045202 synapse
GO:0070062 extracellular exosome
GO:0098978 glutamatergic synapse
GO:0099092 postsynaptic density, intracellular component
GO:0099524 postsynaptic cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ur9, PDBe:5ur9, PDBj:5ur9
PDBsum5ur9
PubMed28632393
UniProtQ01469|FABP5_HUMAN Fatty acid-binding protein 5 (Gene Name=FABP5)

[Back to BioLiP]