Structure of PDB 6lr4 Chain B Binding Site BS01
Receptor Information
>6lr4 Chain B (length=308) Species:
9606
(Homo sapiens) [
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LKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTET
VGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLL
FFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQA
YLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVET
AQERNETLFPALIYSSTRGVKLGLGDFIFYSVLVGKASATASGDWNTTIA
CFVAILIGLCLTLLLLAIFKKALPALPISITFGLVFYFATDYLVQPFMDQ
LAFHQFYI
Ligand information
Ligand ID
ESF
InChI
InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
InChIKey
PKXWXXPNHIWQHW-RCBQFDQVSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
C[C@@H](C(=O)NC1c2ccccc2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O
CACTVS 3.385
CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12
OpenEye OEToolkits 2.0.7
CC(C)C(C(=O)NC(C)C(=O)NC1c2ccccc2CCN(C1=O)C)O
CACTVS 3.385
CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH]1C(=O)N(C)CCc2ccccc12
Formula
C19 H27 N3 O4
Name
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide
ChEMBL
CHEMBL520733
DrugBank
DB12463
ZINC
ZINC000003989041
PDB chain
6lr4 Chain B Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
6lr4
Structural basis of gamma-secretase inhibition and modulation by small molecule drugs.
Resolution
3.0 Å
Binding residue
(original residue number in PDB)
K380 D385 L432
Binding residue
(residue number reindexed from 1)
K221 D226 L273
Annotation score
1
Binding affinity
BindingDB: IC50=40nM,EC50=28nM
Enzymatic activity
Enzyme Commision number
3.4.23.-
Gene Ontology
Molecular Function
GO:0004175
endopeptidase activity
GO:0004190
aspartic-type endopeptidase activity
GO:0005262
calcium channel activity
GO:0005515
protein binding
GO:0008013
beta-catenin binding
GO:0008233
peptidase activity
GO:0030165
PDZ domain binding
GO:0042500
aspartic endopeptidase activity, intramembrane cleaving
GO:0045296
cadherin binding
GO:0051117
ATPase binding
GO:0070851
growth factor receptor binding
Biological Process
GO:0000045
autophagosome assembly
GO:0000122
negative regulation of transcription by RNA polymerase II
GO:0001568
blood vessel development
GO:0001708
cell fate specification
GO:0001756
somitogenesis
GO:0001764
neuron migration
GO:0001921
positive regulation of receptor recycling
GO:0001947
heart looping
GO:0002038
positive regulation of L-glutamate import across plasma membrane
GO:0002244
hematopoietic progenitor cell differentiation
GO:0002265
astrocyte activation involved in immune response
GO:0002286
T cell activation involved in immune response
GO:0002573
myeloid leukocyte differentiation
GO:0003407
neural retina development
GO:0006486
protein glycosylation
GO:0006508
proteolysis
GO:0006509
membrane protein ectodomain proteolysis
GO:0006839
mitochondrial transport
GO:0006874
intracellular calcium ion homeostasis
GO:0006914
autophagy
GO:0006915
apoptotic process
GO:0006974
DNA damage response
GO:0006979
response to oxidative stress
GO:0007155
cell adhesion
GO:0007175
negative regulation of epidermal growth factor-activated receptor activity
GO:0007219
Notch signaling pathway
GO:0007220
Notch receptor processing
GO:0007420
brain development
GO:0007507
heart development
GO:0007611
learning or memory
GO:0007613
memory
GO:0009791
post-embryonic development
GO:0010467
gene expression
GO:0010468
regulation of gene expression
GO:0010628
positive regulation of gene expression
GO:0010629
negative regulation of gene expression
GO:0010975
regulation of neuron projection development
GO:0015031
protein transport
GO:0015871
choline transport
GO:0016080
synaptic vesicle targeting
GO:0016485
protein processing
GO:0021549
cerebellum development
GO:0021795
cerebral cortex cell migration
GO:0021870
Cajal-Retzius cell differentiation
GO:0021904
dorsal/ventral neural tube patterning
GO:0021987
cerebral cortex development
GO:0022008
neurogenesis
GO:0030182
neuron differentiation
GO:0030326
embryonic limb morphogenesis
GO:0030900
forebrain development
GO:0032436
positive regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0032469
endoplasmic reticulum calcium ion homeostasis
GO:0032760
positive regulation of tumor necrosis factor production
GO:0034205
amyloid-beta formation
GO:0035282
segmentation
GO:0035556
intracellular signal transduction
GO:0040011
locomotion
GO:0042307
positive regulation of protein import into nucleus
GO:0042325
regulation of phosphorylation
GO:0042982
amyloid precursor protein metabolic process
GO:0042987
amyloid precursor protein catabolic process
GO:0043011
myeloid dendritic cell differentiation
GO:0043065
positive regulation of apoptotic process
GO:0043066
negative regulation of apoptotic process
GO:0043524
negative regulation of neuron apoptotic process
GO:0043589
skin morphogenesis
GO:0045821
positive regulation of glycolytic process
GO:0045893
positive regulation of DNA-templated transcription
GO:0048143
astrocyte activation
GO:0048167
regulation of synaptic plasticity
GO:0048538
thymus development
GO:0048666
neuron development
GO:0048705
skeletal system morphogenesis
GO:0048854
brain morphogenesis
GO:0050435
amyloid-beta metabolic process
GO:0050673
epithelial cell proliferation
GO:0050771
negative regulation of axonogenesis
GO:0050808
synapse organization
GO:0050820
positive regulation of coagulation
GO:0050852
T cell receptor signaling pathway
GO:0051208
sequestering of calcium ion
GO:0051402
neuron apoptotic process
GO:0051444
negative regulation of ubiquitin-protein transferase activity
GO:0051563
smooth endoplasmic reticulum calcium ion homeostasis
GO:0051604
protein maturation
GO:0051966
regulation of synaptic transmission, glutamatergic
GO:0055074
calcium ion homeostasis
GO:0060075
regulation of resting membrane potential
GO:0060828
regulation of canonical Wnt signaling pathway
GO:0060999
positive regulation of dendritic spine development
GO:0070050
neuron cellular homeostasis
GO:0070588
calcium ion transmembrane transport
GO:0097190
apoptotic signaling pathway
GO:0098609
cell-cell adhesion
GO:0098693
regulation of synaptic vesicle cycle
GO:0098712
L-glutamate import across plasma membrane
GO:0099175
regulation of postsynapse organization
GO:0140249
protein catabolic process at postsynapse
GO:1904646
cellular response to amyloid-beta
GO:1904797
negative regulation of core promoter binding
GO:1905598
negative regulation of low-density lipoprotein receptor activity
GO:1905908
positive regulation of amyloid fibril formation
GO:1990535
neuron projection maintenance
GO:2000059
negative regulation of ubiquitin-dependent protein catabolic process
GO:2001234
negative regulation of apoptotic signaling pathway
Cellular Component
GO:0000139
Golgi membrane
GO:0000776
kinetochore
GO:0005634
nucleus
GO:0005640
nuclear outer membrane
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005743
mitochondrial inner membrane
GO:0005765
lysosomal membrane
GO:0005768
endosome
GO:0005769
early endosome
GO:0005783
endoplasmic reticulum
GO:0005789
endoplasmic reticulum membrane
GO:0005790
smooth endoplasmic reticulum
GO:0005791
rough endoplasmic reticulum
GO:0005794
Golgi apparatus
GO:0005813
centrosome
GO:0005886
plasma membrane
GO:0005938
cell cortex
GO:0008021
synaptic vesicle
GO:0009986
cell surface
GO:0016020
membrane
GO:0016235
aggresome
GO:0030054
cell junction
GO:0030424
axon
GO:0030425
dendrite
GO:0030426
growth cone
GO:0031410
cytoplasmic vesicle
GO:0031594
neuromuscular junction
GO:0031901
early endosome membrane
GO:0031965
nuclear membrane
GO:0032991
protein-containing complex
GO:0035253
ciliary rootlet
GO:0035577
azurophil granule membrane
GO:0042383
sarcolemma
GO:0042734
presynaptic membrane
GO:0042995
cell projection
GO:0043005
neuron projection
GO:0043025
neuronal cell body
GO:0043198
dendritic shaft
GO:0045121
membrane raft
GO:0045202
synapse
GO:0070765
gamma-secretase complex
GO:0097060
synaptic membrane
GO:0098794
postsynapse
GO:0098978
glutamatergic synapse
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6lr4
,
PDBe:6lr4
,
PDBj:6lr4
PDBsum
6lr4
PubMed
33373587
UniProt
P49768
|PSN1_HUMAN Presenilin-1 (Gene Name=PSEN1)
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