Structure of PDB 7g00 Chain J Binding Site BS01

Receptor Information
>7g00 Chain J (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSFSGKYQLQSQENFEAFMKAIGLPEELIQKGKDIKGVSEIVQNGKHFKF
TITAGSKVIQNEFTVGEECELETMTGEKVKTVVQLEGDNKLVTTFKNIKS
VTELNGDIITNTMTLGDIVFKRISKRI
Ligand information
Ligand IDWII
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)20-22-16(24-28-20)15-13-7-4-5-10-14(13)29-18(15)23-17(25)11-8-6-9-12(11)19(26)27/h4-10H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyZXVOGITXGGTCJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(no1)c2c3c(sc2NC(=O)C4=C(CCC4)C(=O)O)CCCC3
ACDLabs 12.01O=C(O)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)C
FormulaC21 H25 N3 O4 S
Name2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7g00 Chain J Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7g00 Crystal Structure of a human FABP1 complex
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S39 F50 I52 N61 M74 M113 R122 S124
Binding residue
(residue number reindexed from 1)		S39 F50 I52 N61 M74 M113 R122 S124
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0008289 lipid binding
GO:0016209 antioxidant activity
GO:0032052 bile acid binding
GO:0070538 oleic acid binding
GO:1901363 heterocyclic compound binding
Biological Process
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0032000 positive regulation of fatty acid beta-oxidation
GO:0033552 response to vitamin B3
GO:0043066 negative regulation of apoptotic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0050892 intestinal absorption
GO:0070301 cellular response to hydrogen peroxide
GO:0071456 cellular response to hypoxia
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0032991 protein-containing complex
GO:0045179 apical cortex
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7g00, PDBe:7g00, PDBj:7g00
PDBsum7g00
PubMed
UniProtP07148|FABPL_HUMAN Fatty acid-binding protein, liver (Gene Name=FABP1)

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