Structure of PDB 6e69 Chain C Binding Site BS01
Receptor Information
>6e69 Chain C (length=218) Species:
9606
(Homo sapiens) [
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IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRA
VRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATI
NANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTS
LCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYP
DAFAPVAQFVNWIDSIIQ
Ligand information
Ligand ID
FUC
InChI
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChIKey
SHZGCJCMOBCMKK-SXUWKVJYSA-N
SMILES
Software
SMILES
CACTVS 3.341
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04
OC1C(O)C(OC(O)C1O)C
OpenEye OEToolkits 1.5.0
CC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 1.5.0
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
CACTVS 3.341
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
Formula
C6 H12 O5
Name
alpha-L-fucopyranose;
alpha-L-fucose;
6-deoxy-alpha-L-galactopyranose;
L-fucose;
fucose
ChEMBL
CHEMBL1232862
DrugBank
DB04473
ZINC
ZINC000001532814
PDB chain
6e69 Chain I Residue 3 [
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Receptor-Ligand Complex Structure
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PDB
6e69
SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.
Resolution
2.33 Å
Binding residue
(original residue number in PDB)
W27 Q135 V200 C201 N202
Binding residue
(residue number reindexed from 1)
W12 Q121 V178 C179 N180
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
H57 D102 F192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)
H41 D88 F170 G171 D172 S173 G174
Enzyme Commision number
3.4.21.37
: leukocyte elastase.
Gene Ontology
Molecular Function
GO:0002020
protease binding
GO:0003714
transcription corepressor activity
GO:0004175
endopeptidase activity
GO:0004252
serine-type endopeptidase activity
GO:0005515
protein binding
GO:0008201
heparin binding
GO:0008233
peptidase activity
GO:0008236
serine-type peptidase activity
GO:0019955
cytokine binding
Biological Process
GO:0000122
negative regulation of transcription by RNA polymerase II
GO:0001878
response to yeast
GO:0002438
acute inflammatory response to antigenic stimulus
GO:0002523
leukocyte migration involved in inflammatory response
GO:0002812
biosynthetic process of antibacterial peptides active against Gram-negative bacteria
GO:0006508
proteolysis
GO:0006874
intracellular calcium ion homeostasis
GO:0006909
phagocytosis
GO:0009411
response to UV
GO:0022617
extracellular matrix disassembly
GO:0030163
protein catabolic process
GO:0032496
response to lipopolysaccharide
GO:0032682
negative regulation of chemokine production
GO:0032717
negative regulation of interleukin-8 production
GO:0032757
positive regulation of interleukin-8 production
GO:0042742
defense response to bacterium
GO:0043406
positive regulation of MAP kinase activity
GO:0048661
positive regulation of smooth muscle cell proliferation
GO:0050728
negative regulation of inflammatory response
GO:0050778
positive regulation of immune response
GO:0050832
defense response to fungus
GO:0050900
leukocyte migration
GO:0050922
negative regulation of chemotaxis
GO:0070269
pyroptotic inflammatory response
GO:0070945
neutrophil-mediated killing of gram-negative bacterium
GO:0070947
neutrophil-mediated killing of fungus
GO:1903238
positive regulation of leukocyte tethering or rolling
Cellular Component
GO:0005576
extracellular region
GO:0005615
extracellular space
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0009986
cell surface
GO:0017053
transcription repressor complex
GO:0030141
secretory granule
GO:0031410
cytoplasmic vesicle
GO:0035578
azurophil granule lumen
GO:0035580
specific granule lumen
GO:0045335
phagocytic vesicle
GO:0062023
collagen-containing extracellular matrix
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:6e69
,
PDBe:6e69
,
PDBj:6e69
PDBsum
6e69
PubMed
31484779
UniProt
P08246
|ELNE_HUMAN Neutrophil elastase (Gene Name=ELANE)
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