Structure of PDB 2mji Chain A Binding Site BS01

Receptor Information
>2mji Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFDSTWKVDRSENYDKFMEKMGVNIVKRKLAAHDNLKLTITQEGNKFTVK
ESSAFRNIEVVFELGVTFNYNLADGTELRGTWSLEGNKLIGKFKRTDNGN
ELNTVREIIGDELVQTYVYEGVEAKRIFKKD
Ligand information
Ligand IDKTR
InChIInChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
InChIKeyOZWKMVRBQXNZKK-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)c2ccc3n2CC[C@H]3C(=O)O
CACTVS 3.370OC(=O)[CH]1CCn2c1ccc2C(=O)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
CACTVS 3.370OC(=O)[C@@H]1CCn2c1ccc2C(=O)c3ccccc3
ACDLabs 12.01O=C(O)C3c2ccc(C(=O)c1ccccc1)n2CC3
FormulaC15 H13 N O3
Name(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;
Ketorolac
ChEMBLCHEMBL1619630
DrugBank
ZINCZINC000000002279
PDB chain2mji Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2mji Characterization of two distinct modes of drug binding to human intestinal Fatty Acid binding protein.
ResolutionN/A
Binding residue
(original residue number in PDB)		Y14 F17 M21 K27 Y70 T76 F93 Y117
Binding residue
(residue number reindexed from 1)		Y14 F17 M21 K27 Y70 T76 F93 Y117
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.25,Kd=56.7uM
BindingDB: Kd=5.67e+4nM,Ki=9.4e+3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0036041 long-chain fatty acid binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0050892 intestinal absorption
GO:0098856 intestinal lipid absorption
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005902 microvillus
GO:0045179 apical cortex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2mji, PDBe:2mji, PDBj:2mji
PDBsum2mji
PubMed25144524
UniProtP12104|FABPI_HUMAN Fatty acid-binding protein, intestinal (Gene Name=FABP2)

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