Structure of PDB 5ura Chain D Binding Site BS01

Receptor Information

>5ura Chain D (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SHMVEAFCATWKLTNSQNFDEYMKALGVGFATRQVGNVTKPTVIISQEGD
KVVIRTLSTFKNTEISFQLGEEFDETTADDRNCKSVVSLDGDKLVHIQKW
DGKETNFVREIKDGKMVMTLTFGDVVAVRHYEKA

Ligand information

Ligand ID

8KS

InChI

InChI=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

InChIKey

NVOKBONTLOAJKA-CQJMVLFOSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
ACDLabs 12.01	C3(C(Oc1cccc2ccccc12)=O)C(C(C(=O)O)C3c4ccccc4)c5ccccc5
CACTVS 3.385	OC(=O)[CH]1[CH]([CH]([CH]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C2C(C(C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O

Formula

C28 H22 O4

Name

(1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid

PDB chain

5ura Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5ura The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites.
Resolution	1.85002 Å
Binding residue (original residue number in PDB)	F17 M21 T30 G34 T37 P39 S56 F58 D77 F105 M116 L118 R127 Y129
Binding residue (residue number reindexed from 1)	F19 M23 T32 G36 T39 P41 S58 F60 D79 F107 M118 L120 R129 Y131
Annotation score	1
Binding affinity	MOAD: Ki=0.4uM BindingDB: Ki=450nM

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0005504	fatty acid binding
GO:0005515	protein binding
GO:0008289	lipid binding

	Biological Process
GO:0007399	nervous system development
GO:0008285	negative regulation of cell population proliferation
GO:0015908	fatty acid transport
GO:0050673	epithelial cell proliferation

	Cellular Component
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005829	cytosol

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Molecular Function

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Cellular Component

External links

PDB	RCSB:5ura, PDBe:5ura, PDBj:5ura
PDBsum	5ura
PubMed	28632393
UniProt	O15540\|FABP7_HUMAN Fatty acid-binding protein, brain (Gene Name=FABP7)

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