Structure of PDB 6ob0 Chain A Binding Site BS01
Receptor Information
>6ob0 Chain A (length=442) Species:
9606
(Homo sapiens) [
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QRRDFIDIESKFALRTPEDTAEDTCHLIPGVAESVATCHFNHSSKTFMVI
HGWTVTGMYESWVPKLVAALYKREPDSNVIVVDWLSRAQEHYPVSAGYTK
LVGQDVARFINWMEEEFNYPLDNVHLLGYSLGAHAAGIAGSLTNKKVNRI
TGLDPAGPNFEYAEAPSRLSPDDADFVDVLHTFTRGSPGRSIGIQKPVGH
VDIYPNGGTFQPGCNIGEAIRVIAERGLGDVDQLVKCSHERSIHLFIDSL
LNEENPSKAYRCSSKEAFEKGLCLSCRKNRCNNLGYEINKVRAKRSSKMY
LKTRSQMPYKVFHYQVKIHFSGTESETHTNQAFEISLYGTVAESENIPFT
LPEVSTNKTYSFLIYTEVDIGELLMLKLKWKSDSYFSWSDWWSSPGFAIQ
KIRVKAGETQKKVIFCSREKVSHLQKGKAPAVFVKCHDKSLN
Ligand information
Ligand ID
M3D
InChI
InChI=1S/C28H25N3O4/c29-18-22-15-19(6-8-25(22)32)20-5-7-23-24(28(33)30-9-10-31-11-13-34-14-12-31)16-21-3-1-2-4-26(21)35-27(23)17-20/h1-8,15-17,32H,9-14H2,(H,30,33)
InChIKey
WKDYAACRENBHRU-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5
ACDLabs 12.01
C2=C(C(=O)NCCN1CCOCC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5
CACTVS 3.385
Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2
Formula
C28 H25 N3 O4
Name
7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain
6ob0 Chain A Residue 503 [
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Receptor-Ligand Complex Structure
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PDB
6ob0
Structure of lipoprotein lipase in complex with GPIHBP1.
Resolution
2.81 Å
Binding residue
(original residue number in PDB)
W82 V84 L263
Binding residue
(residue number reindexed from 1)
W53 V55 L234
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=4.96,Kd~11uM
Enzymatic activity
Catalytic site (original residue number in PDB)
W82 S159 L160 D183 H268
Catalytic site (residue number reindexed from 1)
W53 S130 L131 D154 H239
Enzyme Commision number
3.1.1.32
: phospholipase A1.
3.1.1.34
: lipoprotein lipase.
Gene Ontology
Molecular Function
GO:0004465
lipoprotein lipase activity
GO:0004620
phospholipase activity
GO:0004806
triacylglycerol lipase activity
GO:0005102
signaling receptor binding
GO:0005509
calcium ion binding
GO:0005515
protein binding
GO:0008201
heparin binding
GO:0008970
phospholipase A1 activity
GO:0016298
lipase activity
GO:0016787
hydrolase activity
GO:0034185
apolipoprotein binding
GO:0042803
protein homodimerization activity
GO:0043395
heparan sulfate proteoglycan binding
GO:0043495
protein-membrane adaptor activity
GO:0046872
metal ion binding
GO:0052689
carboxylic ester hydrolase activity
GO:0052739
phosphatidylserine 1-acylhydrolase activity
GO:0071813
lipoprotein particle binding
Biological Process
GO:0006629
lipid metabolic process
GO:0006631
fatty acid metabolic process
GO:0006633
fatty acid biosynthetic process
GO:0006641
triglyceride metabolic process
GO:0006644
phospholipid metabolic process
GO:0009617
response to bacterium
GO:0009749
response to glucose
GO:0010744
positive regulation of macrophage derived foam cell differentiation
GO:0010884
positive regulation of lipid storage
GO:0010886
positive regulation of cholesterol storage
GO:0010890
positive regulation of sequestering of triglyceride
GO:0016042
lipid catabolic process
GO:0019433
triglyceride catabolic process
GO:0031670
cellular response to nutrient
GO:0032722
positive regulation of chemokine production
GO:0032731
positive regulation of interleukin-1 beta production
GO:0032755
positive regulation of interleukin-6 production
GO:0032760
positive regulation of tumor necrosis factor production
GO:0034371
chylomicron remodeling
GO:0034372
very-low-density lipoprotein particle remodeling
GO:0034375
high-density lipoprotein particle remodeling
GO:0042632
cholesterol homeostasis
GO:0045600
positive regulation of fat cell differentiation
GO:0050729
positive regulation of inflammatory response
GO:0055096
low-density lipoprotein particle mediated signaling
GO:0070328
triglyceride homeostasis
GO:0071398
cellular response to fatty acid
GO:1904179
positive regulation of adipose tissue development
GO:2000343
positive regulation of chemokine (C-X-C motif) ligand 2 production
Cellular Component
GO:0005576
extracellular region
GO:0005615
extracellular space
GO:0005886
plasma membrane
GO:0009986
cell surface
GO:0034361
very-low-density lipoprotein particle
GO:0042627
chylomicron
GO:1902494
catalytic complex
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6ob0
,
PDBe:6ob0
,
PDBj:6ob0
PDBsum
6ob0
PubMed
31072929
UniProt
P06858
|LIPL_HUMAN Lipoprotein lipase (Gene Name=LPL)
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