Structure of PDB 8s1k Chain A Binding Site BS01

Receptor Information
>8s1k Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITI
KSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKS
TTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDA1H4Y
InChIInChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1
InChIKeyOGYHUAQNUJEKHA-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C1
CACTVS 3.385CCCCC[CH]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC
CACTVS 3.385CCCCC[C@H]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC
OpenEye OEToolkits 2.0.7CCCCC[C@H]1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C1
FormulaC28 H37 N5 O
Name(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
ChEMBL
DrugBank
ZINC
PDB chain8s1k 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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PDB8s1k Crystal Structure of a human FABP4 complex
Resolution1.22 Å
Binding residue
(original residue number in PDB)		F16 M20 T29 A36 P38 S53 S55 K58 A75 D76 I104 C117 R126 Y128
Binding residue
(residue number reindexed from 1)		F15 M19 T28 A35 P37 S52 S54 K57 A74 D75 I103 C116 R125 Y127
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0036041 long-chain fatty acid binding
GO:0051427 hormone receptor binding
Biological Process
GO:0009617 response to bacterium
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0042632 cholesterol homeostasis
GO:0045892 negative regulation of DNA-templated transcription
GO:0050729 positive regulation of inflammatory response
GO:0050872 white fat cell differentiation
GO:0050873 brown fat cell differentiation
GO:0071285 cellular response to lithium ion
GO:0071356 cellular response to tumor necrosis factor
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol
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:8s1k, PDBe:8s1k, PDBj:8s1k
PDBsum8s1k
PubMed
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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