Structure of PDB 1w8l Chain A Binding Site BS01
Receptor Information
>1w8l Chain A (length=165) Species:
9606
(Homo sapiens) [
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MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKG
SCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSM
ANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNG
KTSKKITIADCGQLE
Ligand information
Ligand ID
1P3
InChI
InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKey
XKFPNHDGLSYZRC-SSDOTTSWSA-N
SMILES
Software
SMILES
CACTVS 3.341
C[CH]1CCCN(C1)C(C)=O
OpenEye OEToolkits 1.5.0
CC1CCCN(C1)C(=O)C
OpenEye OEToolkits 1.5.0
C[C@@H]1CCCN(C1)C(=O)C
ACDLabs 10.04
O=C(N1CCCC(C)C1)C
CACTVS 3.341
C[C@@H]1CCCN(C1)C(C)=O
Formula
C8 H15 N O
Name
(3R)-1-ACETYL-3-METHYLPIPERIDINE
ChEMBL
DrugBank
DB01742
ZINC
ZINC000000389643
PDB chain
1w8l Chain A Residue 1166 [
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Receptor-Ligand Complex Structure
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PDB
1w8l
Enzymatic and Structural Characterization of Non-Peptide Ligand-Cyclophilin Complexes
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
F60 A101 N102 F113 H126
Binding residue
(residue number reindexed from 1)
F60 A101 N102 F113 H126
Annotation score
1
Binding affinity
MOAD
: Ki=320mM
PDBbind-CN
: -logKd/Ki=0.49,Ki=320mM
Enzymatic activity
Catalytic site (original residue number in PDB)
R55 F60 Q63 N102 F113 L122 H126
Catalytic site (residue number reindexed from 1)
R55 F60 Q63 N102 F113 L122 H126
Enzyme Commision number
5.2.1.8
: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003723
RNA binding
GO:0003755
peptidyl-prolyl cis-trans isomerase activity
GO:0005178
integrin binding
GO:0005515
protein binding
GO:0016018
cyclosporin A binding
GO:0046790
virion binding
GO:0051082
unfolded protein binding
GO:1904399
heparan sulfate binding
Biological Process
GO:0000413
protein peptidyl-prolyl isomerization
GO:0001933
negative regulation of protein phosphorylation
GO:0001934
positive regulation of protein phosphorylation
GO:0006457
protein folding
GO:0006469
negative regulation of protein kinase activity
GO:0006915
apoptotic process
GO:0019076
viral release from host cell
GO:0030168
platelet activation
GO:0030182
neuron differentiation
GO:0030593
neutrophil chemotaxis
GO:0030595
leukocyte chemotaxis
GO:0032148
activation of protein kinase B activity
GO:0032873
negative regulation of stress-activated MAPK cascade
GO:0034389
lipid droplet organization
GO:0034599
cellular response to oxidative stress
GO:0042118
endothelial cell activation
GO:0043410
positive regulation of MAPK cascade
GO:0045069
regulation of viral genome replication
GO:0045070
positive regulation of viral genome replication
GO:0050714
positive regulation of protein secretion
GO:0051092
positive regulation of NF-kappaB transcription factor activity
GO:0060352
cell adhesion molecule production
GO:0061944
negative regulation of protein K48-linked ubiquitination
GO:0070527
platelet aggregation
GO:1902176
negative regulation of oxidative stress-induced intrinsic apoptotic signaling pathway
GO:1903901
negative regulation of viral life cycle
GO:2001233
regulation of apoptotic signaling pathway
Cellular Component
GO:0005576
extracellular region
GO:0005615
extracellular space
GO:0005634
nucleus
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005925
focal adhesion
GO:0016020
membrane
GO:0031982
vesicle
GO:0032991
protein-containing complex
GO:0034774
secretory granule lumen
GO:0070062
extracellular exosome
GO:1904813
ficolin-1-rich granule lumen
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1w8l
,
PDBe:1w8l
,
PDBj:1w8l
PDBsum
1w8l
PubMed
14993672
UniProt
P62937
|PPIA_HUMAN Peptidyl-prolyl cis-trans isomerase A (Gene Name=PPIA)
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