Structure of PDB 1fdq Chain A Binding Site BS01

Receptor Information
>1fdq 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]
VEAFCATWKLTNSQNFDEYMKALGVGFATRQVGNVTKPTVIISQEGDKVV
IRTLSTFKNTEISFQLGEEFDETTADDRNCKSVVSLDGDKLVHIQKWDGK
ETNFVREIKDGKMVMTLTFGDVVAVRHYEKA
Ligand information
Ligand IDHXA
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyMBMBGCFOFBJSGT-KUBAVDMBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O
CACTVS 3.341CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O
CACTVS 3.341CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
ACDLabs 10.04O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC
FormulaC22 H32 O2
NameDOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
ChEMBLCHEMBL367149
DrugBankDB03756
ZINCZINC000004474564
PDB chain1fdq Chain A Residue 133 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fdq Crystal structure and thermodynamic analysis of human brain fatty acid-binding protein.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V40 T60 E72 T74 A75 D76 M115 R126 Y128
Binding residue
(residue number reindexed from 1)		V40 T60 E72 T74 A75 D76 M115 R126 Y128
Annotation score1
Binding affinityMOAD: Kd=53.4nM
PDBbind-CN: -logKd/Ki=7.27,Kd=53.4nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:1fdq, PDBe:1fdq, PDBj:1fdq
PDBsum1fdq
PubMed10854433
UniProtO15540|FABP7_HUMAN Fatty acid-binding protein, brain (Gene Name=FABP7)

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