Structure of PDB 7wkb Chain A Binding Site BS01
Receptor Information
>7wkb Chain A (length=133) Species:
9606
(Homo sapiens) [
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MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDIL
TLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDG
QETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
Ligand information
Ligand ID
HXA
InChI
InChI=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-
InChIKey
MBMBGCFOFBJSGT-KUBAVDMBSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O
CACTVS 3.341
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O
CACTVS 3.341
CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O
OpenEye OEToolkits 1.5.0
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
ACDLabs 10.04
O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC
Formula
C22 H32 O2
Name
DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
ChEMBL
CHEMBL367149
DrugBank
DB03756
ZINC
ZINC000004474564
PDB chain
7wkb Chain A Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
7wkb
The 0.81 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with docosahexaenoic acid
Resolution
0.81 Å
Binding residue
(original residue number in PDB)
M20 V25 P38 F57 K58 D76 R126 Y128
Binding residue
(residue number reindexed from 1)
M21 V26 P39 F58 K59 D77 R127 Y129
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005515
protein binding
GO:0008092
cytoskeletal protein binding
GO:0008289
lipid binding
GO:0036041
long-chain fatty acid binding
GO:0070538
oleic acid binding
Biological Process
GO:0008285
negative regulation of cell population proliferation
GO:0015909
long-chain fatty acid transport
GO:0032365
intracellular lipid transport
GO:0042632
cholesterol homeostasis
GO:0046320
regulation of fatty acid oxidation
GO:0050873
brown fat cell differentiation
GO:0055091
phospholipid homeostasis
GO:0071073
positive regulation of phospholipid biosynthetic process
GO:0140214
positive regulation of long-chain fatty acid import into cell
GO:2001245
regulation of phosphatidylcholine biosynthetic process
Cellular Component
GO:0005615
extracellular space
GO:0005634
nucleus
GO:0005737
cytoplasm
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:7wkb
,
PDBe:7wkb
,
PDBj:7wkb
PDBsum
7wkb
PubMed
UniProt
P05413
|FABPH_HUMAN Fatty acid-binding protein, heart (Gene Name=FABP3)
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