5K5E
Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0001540 | molecular_function | amyloid-beta binding |
| A | 0003824 | molecular_function | catalytic activity |
| A | 0003990 | molecular_function | acetylcholinesterase activity |
| A | 0004104 | molecular_function | cholinesterase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005576 | cellular_component | extracellular region |
| A | 0005615 | cellular_component | extracellular space |
| A | 0005641 | cellular_component | nuclear envelope lumen |
| A | 0005783 | cellular_component | endoplasmic reticulum |
| A | 0005788 | cellular_component | endoplasmic reticulum lumen |
| A | 0005886 | cellular_component | plasma membrane |
| A | 0006581 | biological_process | acetylcholine catabolic process |
| A | 0006805 | biological_process | xenobiotic metabolic process |
| A | 0007584 | biological_process | response to nutrient |
| A | 0007612 | biological_process | learning |
| A | 0008285 | biological_process | negative regulation of cell population proliferation |
| A | 0009410 | biological_process | response to xenobiotic stimulus |
| A | 0014016 | biological_process | neuroblast differentiation |
| A | 0016486 | biological_process | peptide hormone processing |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0016788 | molecular_function | hydrolase activity, acting on ester bonds |
| A | 0019695 | biological_process | choline metabolic process |
| A | 0019899 | molecular_function | enzyme binding |
| A | 0033265 | molecular_function | choline binding |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0043279 | biological_process | response to alkaloid |
| A | 0050783 | biological_process | cocaine metabolic process |
| A | 0050805 | biological_process | negative regulation of synaptic transmission |
| A | 0051384 | biological_process | response to glucocorticoid |
| A | 0051593 | biological_process | response to folic acid |
| A | 0052689 | molecular_function | carboxylic ester hydrolase activity |
| A | 0072562 | cellular_component | blood microparticle |
| B | 0001540 | molecular_function | amyloid-beta binding |
| B | 0003824 | molecular_function | catalytic activity |
| B | 0003990 | molecular_function | acetylcholinesterase activity |
| B | 0004104 | molecular_function | cholinesterase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005576 | cellular_component | extracellular region |
| B | 0005615 | cellular_component | extracellular space |
| B | 0005641 | cellular_component | nuclear envelope lumen |
| B | 0005783 | cellular_component | endoplasmic reticulum |
| B | 0005788 | cellular_component | endoplasmic reticulum lumen |
| B | 0005886 | cellular_component | plasma membrane |
| B | 0006581 | biological_process | acetylcholine catabolic process |
| B | 0006805 | biological_process | xenobiotic metabolic process |
| B | 0007584 | biological_process | response to nutrient |
| B | 0007612 | biological_process | learning |
| B | 0008285 | biological_process | negative regulation of cell population proliferation |
| B | 0009410 | biological_process | response to xenobiotic stimulus |
| B | 0014016 | biological_process | neuroblast differentiation |
| B | 0016486 | biological_process | peptide hormone processing |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0016788 | molecular_function | hydrolase activity, acting on ester bonds |
| B | 0019695 | biological_process | choline metabolic process |
| B | 0019899 | molecular_function | enzyme binding |
| B | 0033265 | molecular_function | choline binding |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0043279 | biological_process | response to alkaloid |
| B | 0050783 | biological_process | cocaine metabolic process |
| B | 0050805 | biological_process | negative regulation of synaptic transmission |
| B | 0051384 | biological_process | response to glucocorticoid |
| B | 0051593 | biological_process | response to folic acid |
| B | 0052689 | molecular_function | carboxylic ester hydrolase activity |
| B | 0072562 | cellular_component | blood microparticle |
Functional Information from PROSITE/UniProt
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Acyl-ester intermediate => ECO:0000255|PROSITE-ProRule:PRU10039, ECO:0000269|PubMed:12869558 |
| Chain | Residue | Details |
| A | SER198 | |
| B | SER198 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | ACT_SITE: Charge relay system => ECO:0000269|PubMed:12869558 |
| Chain | Residue | Details |
| A | GLU325 | |
| A | HIS438 | |
| B | GLU325 | |
| B | HIS438 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0007744|PDB:4BDS |
| Chain | Residue | Details |
| A | TRP82 | |
| A | HIS438 | |
| B | TRP82 | |
| B | HIS438 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | GLY116 | |
| B | GLY116 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0000269|PubMed:22444575 |
| Chain | Residue | Details |
| A | SER198 | |
| B | SER198 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 4 |
| Details | CARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:18203274 |
| Chain | Residue | Details |
| A | ASN17 | |
| A | ASN455 | |
| B | ASN17 | |
| B | ASN455 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | CARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:12869558, ECO:0000269|PubMed:15667209, ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:17355286, ECO:0000269|PubMed:17768338, ECO:0000269|PubMed:18203274, ECO:0000269|PubMed:18975951, ECO:0000269|PubMed:19368529, ECO:0000269|PubMed:23679855 |
| Chain | Residue | Details |
| A | ASN57 | |
| A | ASN341 | |
| B | ASN57 | |
| B | ASN341 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 2 |
| Details | CARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:12869558, ECO:0000269|PubMed:15667209, ECO:0000269|PubMed:17355286, ECO:0000269|PubMed:17768338, ECO:0000269|PubMed:18203274, ECO:0000269|PubMed:18975951, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:19368529, ECO:0000269|PubMed:23679855 |
| Chain | Residue | Details |
| A | ASN106 | |
| B | ASN106 |
| site_id | SWS_FT_FI9 |
| Number of Residues | 2 |
| Details | CARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:12869558, ECO:0000269|PubMed:15667209, ECO:0000269|PubMed:17355286, ECO:0000269|PubMed:18203274, ECO:0000269|PubMed:19368529, ECO:0000269|PubMed:23679855 |
| Chain | Residue | Details |
| A | ASN241 | |
| B | ASN241 |
| site_id | SWS_FT_FI10 |
| Number of Residues | 2 |
| Details | CARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:18203274, ECO:0000269|PubMed:18975951, ECO:0000269|PubMed:19139490, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:19368529, ECO:0000269|PubMed:23679855 |
| Chain | Residue | Details |
| A | ASN256 | |
| B | ASN256 |
| site_id | SWS_FT_FI11 |
| Number of Residues | 4 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:14760718, ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:3542989 |
| Chain | Residue | Details |
| A | ASN481 | |
| A | ASN486 | |
| B | ASN481 | |
| B | ASN486 |
| site_id | SWS_FT_FI12 |
| Number of Residues | 2 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12869558, ECO:0000269|PubMed:15667209, ECO:0000269|PubMed:17355286, ECO:0000269|PubMed:17768338, ECO:0000269|PubMed:18975951, ECO:0000269|PubMed:19368529, ECO:0000269|PubMed:23679855 |
| Chain | Residue | Details |
| A | ASN485 | |
| B | ASN485 |
