3K83
Crystal Structure Analysis of a Biphenyl/Oxazole/Carboxypyridine alpha-ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000139 | cellular_component | Golgi membrane |
| A | 0004040 | molecular_function | amidase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005543 | molecular_function | phospholipid binding |
| A | 0005783 | cellular_component | endoplasmic reticulum |
| A | 0005789 | cellular_component | endoplasmic reticulum membrane |
| A | 0005794 | cellular_component | Golgi apparatus |
| A | 0006631 | biological_process | fatty acid metabolic process |
| A | 0008289 | molecular_function | lipid binding |
| A | 0009062 | biological_process | fatty acid catabolic process |
| A | 0016020 | cellular_component | membrane |
| A | 0016042 | biological_process | lipid catabolic process |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0016788 | molecular_function | hydrolase activity, acting on ester bonds |
| A | 0017064 | molecular_function | fatty acid amide hydrolase activity |
| A | 0031090 | cellular_component | organelle membrane |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0045907 | biological_process | positive regulation of vasoconstriction |
| A | 0047372 | molecular_function | monoacylglycerol lipase activity |
| A | 0052651 | biological_process | monoacylglycerol catabolic process |
| A | 0098793 | cellular_component | presynapse |
| A | 0098794 | cellular_component | postsynapse |
| A | 0098978 | cellular_component | glutamatergic synapse |
| A | 0150036 | biological_process | regulation of trans-synaptic signaling by endocannabinoid, modulating synaptic transmission |
| B | 0000139 | cellular_component | Golgi membrane |
| B | 0004040 | molecular_function | amidase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005543 | molecular_function | phospholipid binding |
| B | 0005783 | cellular_component | endoplasmic reticulum |
| B | 0005789 | cellular_component | endoplasmic reticulum membrane |
| B | 0005794 | cellular_component | Golgi apparatus |
| B | 0006631 | biological_process | fatty acid metabolic process |
| B | 0008289 | molecular_function | lipid binding |
| B | 0009062 | biological_process | fatty acid catabolic process |
| B | 0016020 | cellular_component | membrane |
| B | 0016042 | biological_process | lipid catabolic process |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0016788 | molecular_function | hydrolase activity, acting on ester bonds |
| B | 0017064 | molecular_function | fatty acid amide hydrolase activity |
| B | 0031090 | cellular_component | organelle membrane |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0045907 | biological_process | positive regulation of vasoconstriction |
| B | 0047372 | molecular_function | monoacylglycerol lipase activity |
| B | 0052651 | biological_process | monoacylglycerol catabolic process |
| B | 0098793 | cellular_component | presynapse |
| B | 0098794 | cellular_component | postsynapse |
| B | 0098978 | cellular_component | glutamatergic synapse |
| B | 0150036 | biological_process | regulation of trans-synaptic signaling by endocannabinoid, modulating synaptic transmission |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE F27 A 1 |
| Chain | Residue |
| A | HOH2 |
| A | GLY240 |
| A | SER241 |
| A | GLY268 |
| A | CYS269 |
| A | VAL270 |
| A | LEU278 |
| A | HOH583 |
| A | HOH667 |
| A | LYS142 |
| A | MET191 |
| A | PHE192 |
| A | SER217 |
| A | THR236 |
| A | ASP237 |
| A | ILE238 |
| A | GLY239 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL A 580 |
| Chain | Residue |
| A | ASN259 |
| A | HOH791 |
| B | ASN259 |
| B | TRP556 |
| site_id | AC3 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE F27 B 1 |
| Chain | Residue |
| B | HOH3 |
| B | HOH4 |
| B | LYS142 |
| B | MET191 |
| B | PHE192 |
| B | SER217 |
| B | THR236 |
| B | ASP237 |
| B | ILE238 |
| B | GLY239 |
| B | GLY240 |
| B | SER241 |
| B | GLY268 |
| B | CYS269 |
| B | VAL270 |
| B | LEU278 |
| B | PHE381 |
| B | THR488 |
| B | HOH905 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE 1DO B 580 |
| Chain | Residue |
| B | SER146 |
| B | PRO163 |
| B | SER164 |
| B | LEU266 |
| B | ARG343 |
Functional Information from PROSITE/UniProt
| site_id | PS00571 |
| Number of Residues | 32 |
| Details | AMIDASES Amidases signature. GGSSGGeGAlIGsggsplGlGtDiGgSIRfPS |
| Chain | Residue | Details |
| A | GLY215-SER246 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1036 |
| Details | TOPO_DOM: Cytoplasmic => ECO:0000305 |
| Chain | Residue | Details |
| A | ARG30-ASP403 | |
| A | ASN434-SER579 | |
| B | ARG30-ASP403 | |
| B | ASN434-SER579 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 58 |
| Details | INTRAMEM: INTRAMEM => ECO:0000305 |
| Chain | Residue | Details |
| A | LEU404-LEU433 | |
| B | LEU404-LEU433 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | ACT_SITE: Charge relay system |
| Chain | Residue | Details |
| A | LYS142 | |
| A | SER217 | |
| B | LYS142 | |
| B | SER217 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | ACT_SITE: Acyl-ester intermediate |
| Chain | Residue | Details |
| A | SER241 | |
| B | SER241 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 6 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | MET191 | |
| A | SER217 | |
| A | ILE238 | |
| B | MET191 | |
| B | SER217 | |
| B | ILE238 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:O00519 |
| Chain | Residue | Details |
| A | SER241 | |
| B | SER241 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 7 |
| Details | M-CSA 731 |
| Chain | Residue | Details |
| A | LYS142 | proton acceptor, proton donor |
| A | SER217 | proton acceptor, proton donor, proton relay |
| A | SER218 | electrostatic stabiliser |
| A | ILE238 | electrostatic stabiliser |
| A | GLY239 | electrostatic stabiliser |
| A | GLY240 | electrostatic stabiliser |
| A | SER241 | nucleofuge, nucleophile, proton acceptor, proton donor |
| site_id | MCSA2 |
| Number of Residues | 7 |
| Details | M-CSA 731 |
| Chain | Residue | Details |
| B | LYS142 | proton acceptor, proton donor |
| B | SER217 | proton acceptor, proton donor, proton relay |
| B | SER218 | electrostatic stabiliser |
| B | ILE238 | electrostatic stabiliser |
| B | GLY239 | electrostatic stabiliser |
| B | GLY240 | electrostatic stabiliser |
| B | SER241 | nucleofuge, nucleophile, proton acceptor, proton donor |
