Structure of PDB 3akm Chain B Binding Site BS01

Receptor Information
>3akm Chain B (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 ID11D
InChIInChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
InChIKeyCEPGVMDMVJGHFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O
FormulaC23 H34 N2 O4 S
Name11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid;
11-(Dansylamino)undecanoic acid
ChEMBL
DrugBank
ZINCZINC000014982711
PDB chain3akm Chain B Residue 132 [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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PDB3akm Crystal structures of human and rat intestinal fatty acid binding proteins in complex with 11-(Dansylamino)undecanoic acid
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y14 F17 M18 M21 E51 F55 F62 Y70 L72 A73 D74 W82 F93 R106
Binding residue
(residue number reindexed from 1)		Y14 F17 M18 M21 E51 F55 F62 Y70 L72 A73 D74 W82 F93 R106
Annotation score1
Binding affinityBindingDB: Ki=3e+2nM,Kd=3.6e+2nM
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:3akm, PDBe:3akm, PDBj:3akm
PDBsum3akm
PubMed
UniProtP12104|FABPI_HUMAN Fatty acid-binding protein, intestinal (Gene Name=FABP2)

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